LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08964 4.08964 4.08964 Created orthogonal box = (0 0 0) to (5.00877 2.89181 136.947) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67836 5.78363 7.08347 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.46933 -329.46933 3068.8768 -108.14086 -108.14086 9422.9122 -329.46933 0 100 -330.17112 -330.17112 -92.774079 -94.005178 -83.220955 -101.0961 -330.17112 0 180 -330.17815 -330.17815 57.218092 72.284524 85.99927 13.370482 -330.17815 0 Loop time of 0.526093 on 1 procs for 180 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.469326478 -330.178152692 -330.178152692 Force two-norm initial, final = 12.6315 0.14292 Force max component initial, final = 11.6662 0.106764 Final line search alpha, max atom move = 3.92681e-07 4.1924e-08 Iterations, force evaluations = 180 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31539 | 0.31539 | 0.31539 | 0.0 | 59.95 Neigh | 0.15238 | 0.15238 | 0.15238 | 0.0 | 28.96 Comm | 0.032227 | 0.032227 | 0.032227 | 0.0 | 6.13 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02609 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 170 Dangerous builds = 116 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 -330.34582 -330.34582 -761.61805 14.214281 -42.526851 -2256.5416 -330.34582 0 200 -330.54982 -330.54982 33.026282 -61.271082 -305.04242 465.39235 -330.54982 0 300 -330.58896 -330.58896 -137.13998 36.249534 -348.80753 -98.861933 -330.58896 0 331 -330.59083 -330.59083 18.182741 9.9590775 65.387305 -20.798159 -330.59083 0 Loop time of 0.426938 on 1 procs for 151 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.345822929 -330.59083486 -330.59083486 Force two-norm initial, final = 3.00357 0.0965683 Force max component initial, final = 2.79942 0.0809351 Final line search alpha, max atom move = 9.70854e-07 7.85761e-08 Iterations, force evaluations = 151 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24986 | 0.24986 | 0.24986 | 0.0 | 58.52 Neigh | 0.10916 | 0.10916 | 0.10916 | 0.0 | 25.57 Comm | 0.024016 | 0.024016 | 0.024016 | 0.0 | 5.63 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04387 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 116 Dangerous builds = 74 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331 -330.59083 -330.59083 18.182741 9.9590775 65.387305 -20.798159 -330.59083 0 332 -330.59083 -330.59083 18.182741 9.9590775 65.387305 -20.798159 -330.59083 0 Loop time of 0.030314 on 1 procs for 1 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.59083486 -330.59083486 -330.59083486 Force two-norm initial, final = 0.0965644 0.0965644 Force max component initial, final = 0.0809725 0.0809725 Final line search alpha, max atom move = 9.4222e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028596 | 0.028596 | 0.028596 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.001306 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332 -330.5818 -330.5818 82.019271 -152.54925 306.72212 91.884945 -330.5818 0 362 -330.58262 -330.58262 28.803809 25.121562 25.105369 36.184496 -330.58262 0 Loop time of 0.101794 on 1 procs for 30 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.581804976 -330.582618682 -330.582618682 Force two-norm initial, final = 0.442903 0.0764709 Force max component initial, final = 0.37983 0.0448106 Final line search alpha, max atom move = 1.14288e-06 5.12134e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073802 | 0.073802 | 0.073802 | 0.0 | 72.50 Neigh | 0.022932 | 0.022932 | 0.022932 | 0.0 | 22.53 Comm | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Other | | 0.003473 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362 -330.55953 -330.55953 192.85246 -51.970397 297.64979 332.87799 -330.55953 0 371 -330.56026 -330.56026 6.5917124 -26.521321 36.184898 10.11156 -330.56026 0 Loop time of 0.0372269 on 1 procs for 9 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.559531705 -330.560260064 -330.560260064 Force two-norm initial, final = 0.568198 0.0700356 Force max component initial, final = 0.41224 0.0448123 Final line search alpha, max atom move = 1.83593e-06 8.22723e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030175 | 0.030175 | 0.030175 | 0.0 | 81.06 Neigh | 0.0044312 | 0.0044312 | 0.0044312 | 0.0 | 11.90 Comm | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 2.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Other | | 0.001759 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 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 : 371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371 -330.52905 -330.52905 217.29648 -71.993801 309.34248 414.54075 -330.52905 0 400 -330.53129 -330.53129 148.56014 111.10176 291.25405 43.324609 -330.53129 0 406 -330.5314 -330.5314 8.9177722 -5.5590035 15.225873 17.086447 -330.5314 0 Loop time of 0.113354 on 1 procs for 35 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.529049507 -330.53140114 -330.53140114 Force two-norm initial, final = 0.659042 0.0415026 Force max component initial, final = 0.513464 0.0211625 Final line search alpha, max atom move = 5.56443e-06 1.17757e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078043 | 0.078043 | 0.078043 | 0.0 | 68.85 Neigh | 0.029697 | 0.029697 | 0.029697 | 0.0 | 26.20 Comm | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 1.80 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.04 Other | | 0.003501 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406 -330.49894 -330.49894 217.93486 -53.094626 259.07416 447.82504 -330.49894 0 422 -330.50016 -330.50016 20.941367 30.616075 28.370732 3.8372924 -330.50016 0 Loop time of 0.0630801 on 1 procs for 16 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.498937933 -330.500157939 -330.500157939 Force two-norm initial, final = 0.65721 0.0643809 Force max component initial, final = 0.554805 0.0379464 Final line search alpha, max atom move = 2.04331e-06 7.75362e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052719 | 0.052719 | 0.052719 | 0.0 | 83.58 Neigh | 0.0072911 | 0.0072911 | 0.0072911 | 0.0 | 11.56 Comm | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.05 Other | | 0.001924 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422 -330.46928 -330.46928 205.1187 -31.499052 233.81875 413.03641 -330.46928 0 461 -330.47196 -330.47196 -18.145894 -6.978997 -10.18065 -37.278035 -330.47196 0 Loop time of 0.0627949 on 1 procs for 39 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.469282404 -330.47196401 -330.47196401 Force two-norm initial, final = 0.60663 0.0553385 Force max component initial, final = 0.511806 0.0461885 Final line search alpha, max atom move = 4.40479e-06 2.03451e-07 Iterations, force evaluations = 39 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043876 | 0.043876 | 0.043876 | 0.0 | 69.87 Neigh | 0.012341 | 0.012341 | 0.012341 | 0.0 | 19.65 Comm | 0.002151 | 0.002151 | 0.002151 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.004376 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461 -330.44767 -330.44767 127.5636 -64.6543 143.57472 303.77037 -330.44767 0 494 -330.4492 -330.4492 13.236339 14.867934 24.678719 0.16236216 -330.4492 0 Loop time of 0.069392 on 1 procs for 33 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.447666957 -330.449200669 -330.449200669 Force two-norm initial, final = 0.435976 0.0508207 Force max component initial, final = 0.376497 0.0305905 Final line search alpha, max atom move = 4.48631e-06 1.37238e-07 Iterations, force evaluations = 33 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044716 | 0.044716 | 0.044716 | 0.0 | 64.44 Neigh | 0.017118 | 0.017118 | 0.017118 | 0.0 | 24.67 Comm | 0.0026505 | 0.0026505 | 0.0026505 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.09 Other | | 0.004844 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 32 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 : 494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494 -330.43346 -330.43346 117.89498 -23.84582 124.16898 253.36178 -330.43346 0 500 -330.43382 -330.43382 -342.78008 -330.24856 -480.69716 -217.39452 -330.43382 0 575 -330.43587 -330.43587 -11.993959 -39.874107 -1.1638348 5.0560656 -330.43587 0 Loop time of 0.116167 on 1 procs for 81 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 = -330.433459584 -330.435870494 -330.435870494 Force two-norm initial, final = 0.357037 0.052525 Force max component initial, final = 0.314058 0.0494342 Final line search alpha, max atom move = 3.80417e-06 1.88056e-07 Iterations, force evaluations = 81 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072581 | 0.072581 | 0.072581 | 0.0 | 62.48 Neigh | 0.031579 | 0.031579 | 0.031579 | 0.0 | 27.18 Comm | 0.0044537 | 0.0044537 | 0.0044537 | 0.0 | 3.83 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.08 Other | | 0.007446 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575 -330.43009 -330.43009 51.97959 -47.803088 44.282451 159.45941 -330.43009 0 595 -330.43032 -330.43032 8.4545817 11.775345 11.631237 1.9571632 -330.43032 0 Loop time of 0.039315 on 1 procs for 20 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.43008885 -330.430318454 -330.430318454 Force two-norm initial, final = 0.216686 0.0302653 Force max component initial, final = 0.197686 0.0146002 Final line search alpha, max atom move = 1.07377e-05 1.56772e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025555 | 0.025555 | 0.025555 | 0.0 | 65.00 Neigh | 0.0096827 | 0.0096827 | 0.0096827 | 0.0 | 24.63 Comm | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.00244 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595 -330.43432 -330.43432 32.01733 36.418188 2.9166981 56.717103 -330.43432 0 596 -330.43432 -330.43432 32.01733 36.418188 2.9166981 56.717103 -330.43432 0 Loop time of 0.0149069 on 1 procs for 1 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.43431864 -330.43431864 -330.43431864 Force two-norm initial, final = 0.0863927 0.0863927 Force max component initial, final = 0.070317 0.070317 Final line search alpha, max atom move = 1.085e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01217 | 0.01217 | 0.01217 | 0.0 | 81.64 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 7.33 Comm | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001187 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596 -330.44739 -330.44739 14.950081 88.738321 -58.303606 14.415529 -330.44739 0 600 -330.44741 -330.44741 -45.466552 6.458709 -85.619143 -57.239222 -330.44741 0 616 -330.44789 -330.44789 -13.784006 -40.881448 -12.242751 11.772182 -330.44789 0 Loop time of 0.0329711 on 1 procs for 20 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.447392877 -330.447886603 -330.447886603 Force two-norm initial, final = 0.136915 0.0585502 Force max component initial, final = 0.110016 0.0506785 Final line search alpha, max atom move = 2.76149e-06 1.39948e-07 Iterations, force evaluations = 20 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025781 | 0.025781 | 0.025781 | 0.0 | 78.19 Neigh | 0.0036952 | 0.0036952 | 0.0036952 | 0.0 | 11.21 Comm | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 3.11 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.04 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002426 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616 -330.46825 -330.46825 -74.785421 23.801439 -123.44279 -124.71491 -330.46825 0 636 -330.4685 -330.4685 4.111425 0.7147288 -1.993669 13.613215 -330.4685 0 Loop time of 0.0563469 on 1 procs for 20 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.468253742 -330.46849535 -330.46849535 Force two-norm initial, final = 0.226366 0.0283679 Force max component initial, final = 0.154623 0.0168778 Final line search alpha, max atom move = 9.04072e-06 1.52588e-07 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04332 | 0.04332 | 0.04332 | 0.0 | 76.88 Neigh | 0.0089521 | 0.0089521 | 0.0089521 | 0.0 | 15.89 Comm | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.00254 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636 -330.49362 -330.49362 -99.641254 61.13739 -158.31178 -201.74937 -330.49362 0 647 -330.49401 -330.49401 22.286262 10.438973 15.417935 41.001878 -330.49401 0 Loop time of 0.0550759 on 1 procs for 11 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.493617301 -330.494014748 -330.494014748 Force two-norm initial, final = 0.335047 0.0628877 Force max component initial, final = 0.250111 0.0508325 Final line search alpha, max atom move = 1.78223e-06 9.05951e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038679 | 0.038679 | 0.038679 | 0.0 | 70.23 Neigh | 0.013547 | 0.013547 | 0.013547 | 0.0 | 24.60 Comm | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.06 Other | | 0.001828 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647 -330.5204 -330.5204 -116.68769 52.128532 -175.83472 -226.35688 -330.5204 0 660 -330.52144 -330.52144 44.446219 43.300535 48.415155 41.622967 -330.52144 0 Loop time of 0.0697351 on 1 procs for 13 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.520398135 -330.521442457 -330.521442457 Force two-norm initial, final = 0.379124 0.106333 Force max component initial, final = 0.280583 0.0600117 Final line search alpha, max atom move = 5.19307e-07 3.11645e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060632 | 0.060632 | 0.060632 | 0.0 | 86.95 Neigh | 0.0055175 | 0.0055175 | 0.0055175 | 0.0 | 7.91 Comm | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Other | | 0.002312 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660 -330.5464 -330.5464 -112.84393 69.656701 -168.61122 -239.57728 -330.5464 0 671 -330.54754 -330.54754 47.720429 34.953309 51.180335 57.027644 -330.54754 0 Loop time of 0.059258 on 1 procs for 11 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.546398624 -330.547535834 -330.547535834 Force two-norm initial, final = 0.388731 0.117145 Force max component initial, final = 0.296923 0.0706794 Final line search alpha, max atom move = 4.44421e-07 3.14114e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051171 | 0.051171 | 0.051171 | 0.0 | 86.35 Neigh | 0.0049381 | 0.0049381 | 0.0049381 | 0.0 | 8.33 Comm | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Other | | 0.002087 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671 -330.56768 -330.56768 -94.972247 71.223847 -173.07721 -183.06338 -330.56768 0 682 -330.56873 -330.56873 56.715779 40.382294 58.709862 71.055182 -330.56873 0 Loop time of 0.0362389 on 1 procs for 11 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.567680771 -330.568727013 -330.568727013 Force two-norm initial, final = 0.338004 0.136424 Force max component initial, final = 0.226846 0.0880486 Final line search alpha, max atom move = 6.45094e-07 5.67996e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023898 | 0.023898 | 0.023898 | 0.0 | 65.95 Neigh | 0.0089333 | 0.0089333 | 0.0089333 | 0.0 | 24.65 Comm | 0.001029 | 0.001029 | 0.001029 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.05 Other | | 0.002359 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682 -330.57997 -330.57997 -25.016718 137.30147 -150.05438 -62.297238 -330.57997 0 684 -330.58001 -330.58001 67.202373 86.879148 42.662623 72.065348 -330.58001 0 Loop time of 0.0209599 on 1 procs for 2 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.579968824 -330.580012502 -330.580012502 Force two-norm initial, final = 0.270486 0.161311 Force max component initial, final = 0.185915 0.107615 Final line search alpha, max atom move = 2.44762e-07 2.634e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018407 | 0.018407 | 0.018407 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001966 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684 -330.5769 -330.5769 87.595504 278.25425 -122.36168 106.89394 -330.5769 0 700 -330.57789 -330.57789 46.714814 50.363783 18.519736 71.260924 -330.57789 0 701 -330.57789 -330.57789 46.714814 50.363783 18.519736 71.260924 -330.57789 0 Loop time of 0.0352161 on 1 procs for 17 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.576899992 -330.577894927 -330.577894927 Force two-norm initial, final = 0.402981 0.114444 Force max component initial, final = 0.344722 0.0882847 Final line search alpha, max atom move = 6.68363e-07 5.90063e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02581 | 0.02581 | 0.02581 | 0.0 | 73.29 Neigh | 0.0058525 | 0.0058525 | 0.0058525 | 0.0 | 16.62 Comm | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 3.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002337 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701 -330.55481 -330.55481 177.64227 329.29718 -104.93252 308.56215 -330.55481 0 727 -330.5556 -330.5556 2.7781034 3.3436434 1.4646554 3.5260115 -330.5556 0 Loop time of 0.045661 on 1 procs for 26 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.554811724 -330.555598274 -330.555598274 Force two-norm initial, final = 0.582914 0.0154565 Force max component initial, final = 0.407973 0.00436841 Final line search alpha, max atom move = 3.05176e-05 1.33313e-07 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031364 | 0.031364 | 0.031364 | 0.0 | 68.69 Neigh | 0.009342 | 0.009342 | 0.009342 | 0.0 | 20.46 Comm | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.003332 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727 -330.50999 -330.50999 218.37646 293.52129 -78.923544 440.53165 -330.50999 0 758 -330.51202 -330.51202 28.937816 39.94757 15.412941 31.452938 -330.51202 0 Loop time of 0.0508089 on 1 procs for 31 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.509985785 -330.512023358 -330.512023358 Force two-norm initial, final = 0.684063 0.067688 Force max component initial, final = 0.545876 0.0495017 Final line search alpha, max atom move = 2.16439e-06 1.07141e-07 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033692 | 0.033692 | 0.033692 | 0.0 | 66.31 Neigh | 0.012102 | 0.012102 | 0.012102 | 0.0 | 23.82 Comm | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.07 Other | | 0.003152 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 29 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 : 758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758 -330.44506 -330.44506 295.27234 274.47432 -29.450167 640.79288 -330.44506 0 788 -330.4487 -330.4487 21.99094 26.987093 45.295434 -6.3097073 -330.4487 0 Loop time of 0.058419 on 1 procs for 30 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.445060625 -330.44869797 -330.44869797 Force two-norm initial, final = 0.892573 0.0737859 Force max component initial, final = 0.79417 0.0561649 Final line search alpha, max atom move = 1.08263e-06 6.08058e-08 Iterations, force evaluations = 30 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03938 | 0.03938 | 0.03938 | 0.0 | 67.41 Neigh | 0.013099 | 0.013099 | 0.013099 | 0.0 | 22.42 Comm | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.00378 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 30 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 : 788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788 -330.36327 -330.36327 313.97254 172.38398 26.716842 742.81681 -330.36327 0 800 -330.36896 -330.36896 45.484637 71.266328 17.15732 48.030264 -330.36896 0 839 -330.37064 -330.37064 10.297207 29.891495 -39.889054 40.889179 -330.37064 0 Loop time of 0.0888278 on 1 procs for 51 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.363271552 -330.370640839 -330.370640839 Force two-norm initial, final = 0.9901 0.0819738 Force max component initial, final = 0.920859 0.0506841 Final line search alpha, max atom move = 1.26765e-06 6.42497e-08 Iterations, force evaluations = 51 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060782 | 0.060782 | 0.060782 | 0.0 | 68.43 Neigh | 0.018253 | 0.018253 | 0.018253 | 0.0 | 20.55 Comm | 0.0035586 | 0.0035586 | 0.0035586 | 0.0 | 4.01 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.08 Other | | 0.006145 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 41 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 : 839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839 -330.27486 -330.27486 307.21756 82.128739 -34.66275 874.18669 -330.27486 0 861 -330.28134 -330.28134 65.936948 121.06463 49.955727 26.790482 -330.28134 0 Loop time of 0.048219 on 1 procs for 22 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.274860607 -330.281338223 -330.281338223 Force two-norm initial, final = 1.1299 0.179623 Force max component initial, final = 1.08404 0.150205 Final line search alpha, max atom move = 2.53966e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031882 | 0.031882 | 0.031882 | 0.0 | 66.12 Neigh | 0.01151 | 0.01151 | 0.01151 | 0.0 | 23.87 Comm | 0.0017831 | 0.0017831 | 0.0017831 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003001 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 25 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 : 861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861 -330.1799 -330.1799 357.99669 95.018334 72.152517 906.8192 -330.1799 0 900 -330.18959 -330.18959 25.558055 37.760509 44.546198 -5.6325435 -330.18959 0 911 -330.19073 -330.19073 4.0225829 22.730215 -13.054514 2.3920476 -330.19073 0 Loop time of 0.078392 on 1 procs for 50 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.179897385 -330.190730592 -330.190730592 Force two-norm initial, final = 1.17048 0.065987 Force max component initial, final = 1.1248 0.0282102 Final line search alpha, max atom move = 2.70448e-06 7.62939e-08 Iterations, force evaluations = 50 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050266 | 0.050266 | 0.050266 | 0.0 | 64.12 Neigh | 0.020585 | 0.020585 | 0.020585 | 0.0 | 26.26 Comm | 0.0028684 | 0.0028684 | 0.0028684 | 0.0 | 3.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.09 Other | | 0.004587 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 53 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 : 911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911 -330.09161 -330.09161 283.62711 -51.547115 19.763199 882.66524 -330.09161 0 993 -330.10141 -330.10141 27.853791 4.4238181 49.281685 29.855869 -330.10141 0 Loop time of 0.125945 on 1 procs for 82 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.09161428 -330.10141215 -330.10141215 Force two-norm initial, final = 1.13762 0.076712 Force max component initial, final = 1.09524 0.0611693 Final line search alpha, max atom move = 1.53627e-06 9.39727e-08 Iterations, force evaluations = 82 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079918 | 0.079918 | 0.079918 | 0.0 | 63.45 Neigh | 0.03327 | 0.03327 | 0.03327 | 0.0 | 26.42 Comm | 0.0047762 | 0.0047762 | 0.0047762 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.08 Other | | 0.007876 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993 -330.01078 -330.01078 299.48602 -69.666645 87.106095 881.0186 -330.01078 0 1000 -330.0155 -330.0155 -95.258187 -10.114689 -28.881328 -246.77854 -330.0155 0 1019 -330.01633 -330.01633 60.550362 35.50396 80.358729 65.788399 -330.01633 0 Loop time of 0.0586839 on 1 procs for 26 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.01077967 -330.016331597 -330.016331597 Force two-norm initial, final = 1.13831 0.139255 Force max component initial, final = 1.09353 0.099775 Final line search alpha, max atom move = 3.8233e-07 3.8147e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041804 | 0.041804 | 0.041804 | 0.0 | 71.24 Neigh | 0.011173 | 0.011173 | 0.011173 | 0.0 | 19.04 Comm | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 3.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.07 Other | | 0.003746 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019 -329.93419 -329.93419 332.96473 -7.1708542 117.87522 888.18983 -329.93419 0 1065 -329.94167 -329.94167 7.3853284 3.5588842 -2.9186561 21.515757 -329.94167 0 Loop time of 0.0735562 on 1 procs for 46 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.934188834 -329.941666935 -329.941666935 Force two-norm initial, final = 1.14677 0.0529714 Force max component initial, final = 1.10277 0.0267102 Final line search alpha, max atom move = 2.85636e-06 7.62939e-08 Iterations, force evaluations = 46 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049285 | 0.049285 | 0.049285 | 0.0 | 67.00 Neigh | 0.017219 | 0.017219 | 0.017219 | 0.0 | 23.41 Comm | 0.002548 | 0.002548 | 0.002548 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.07 Other | | 0.004451 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 40 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 : 1065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065 -329.87488 -329.87488 265.7893 -0.2850874 32.130394 765.52258 -329.87488 0 1100 -329.88115 -329.88115 38.039699 8.8963683 3.6189004 101.60383 -329.88115 0 1160 -329.88398 -329.88398 0.87344638 -14.78834 -13.609062 31.017741 -329.88398 0 Loop time of 0.133177 on 1 procs for 95 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.874878778 -329.883975624 -329.883975624 Force two-norm initial, final = 0.978514 0.0564357 Force max component initial, final = 0.950863 0.0385243 Final line search alpha, max atom move = 1.98041e-06 7.62939e-08 Iterations, force evaluations = 95 237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085365 | 0.085365 | 0.085365 | 0.0 | 64.10 Neigh | 0.035367 | 0.035367 | 0.035367 | 0.0 | 26.56 Comm | 0.0047822 | 0.0047822 | 0.0047822 | 0.0 | 3.59 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.08 Other | | 0.007549 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 94 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 : 1160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160 -329.83473 -329.83473 216.72058 -12.566968 14.396822 648.33189 -329.83473 0 1177 -329.83747 -329.83747 40.127356 62.969855 45.803025 11.609187 -329.83747 0 Loop time of 0.0425811 on 1 procs for 17 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.834731162 -329.837469948 -329.837469948 Force two-norm initial, final = 0.829429 0.106599 Force max component initial, final = 0.805592 0.0782746 Final line search alpha, max atom move = 1.01051e-06 7.90973e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026969 | 0.026969 | 0.026969 | 0.0 | 63.33 Neigh | 0.011529 | 0.011529 | 0.011529 | 0.0 | 27.08 Comm | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002513 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 30 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 : 1177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177 -329.80062 -329.80062 203.67626 45.204544 64.061728 501.76252 -329.80062 0 1200 -329.80395 -329.80395 -160.16752 -302.66733 -42.457287 -135.37796 -329.80395 0 1229 -329.80508 -329.80508 33.077494 58.636978 38.861866 1.7336369 -329.80508 0 Loop time of 0.071569 on 1 procs for 52 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.800623213 -329.805083707 -329.805083707 Force two-norm initial, final = 0.655529 0.092561 Force max component initial, final = 0.623621 0.0728988 Final line search alpha, max atom move = 1.04657e-06 7.62935e-08 Iterations, force evaluations = 52 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049299 | 0.049299 | 0.049299 | 0.0 | 68.88 Neigh | 0.015446 | 0.015446 | 0.015446 | 0.0 | 21.58 Comm | 0.0024192 | 0.0024192 | 0.0024192 | 0.0 | 3.38 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.10 Other | | 0.004315 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 40 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 : 1229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229 -329.78124 -329.78124 133.35318 21.801891 45.020837 333.23682 -329.78124 0 1261 -329.78252 -329.78252 -4.7900166 30.458929 -99.053598 54.224619 -329.78252 0 Loop time of 0.083776 on 1 procs for 32 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.781244172 -329.782521898 -329.782521898 Force two-norm initial, final = 0.431077 0.149314 Force max component initial, final = 0.41427 0.123147 Final line search alpha, max atom move = 3.17572e-07 3.91082e-08 Iterations, force evaluations = 32 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059042 | 0.059042 | 0.059042 | 0.0 | 70.48 Neigh | 0.018341 | 0.018341 | 0.018341 | 0.0 | 21.89 Comm | 0.0022423 | 0.0022423 | 0.0022423 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.07 Other | | 0.004095 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 34 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 : 1261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261 -329.76738 -329.76738 49.049111 -11.748147 -101.12283 260.01831 -329.76738 0 1269 -329.7677 -329.7677 20.561238 10.386567 34.037829 17.259318 -329.7677 0 Loop time of 0.0446858 on 1 procs for 8 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.767383873 -329.76770011 -329.76770011 Force two-norm initial, final = 0.355156 0.0568477 Force max component initial, final = 0.323303 0.0423309 Final line search alpha, max atom move = 3.58847e-06 1.51903e-07 Iterations, force evaluations = 8 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03873 | 0.03873 | 0.03873 | 0.0 | 86.67 Neigh | 0.003329 | 0.003329 | 0.003329 | 0.0 | 7.45 Comm | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.05 Other | | 0.001783 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269 -329.75993 -329.75993 42.995741 -18.52317 29.214332 118.29606 -329.75993 0 1270 -329.75993 -329.75993 42.995741 -18.52317 29.214332 118.29606 -329.75993 0 Loop time of 0.029269 on 1 procs for 1 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.759928965 -329.759928965 -329.759928965 Force two-norm initial, final = 0.158139 0.158139 Force max component initial, final = 0.147095 0.147095 Final line search alpha, max atom move = 2.59335e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026515 | 0.026515 | 0.026515 | 0.0 | 90.59 Neigh | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 2.56 Comm | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.001438 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270 -329.75893 -329.75893 45.772041 -19.713042 25.710088 131.31908 -329.75893 0 1281 -329.75913 -329.75913 26.451962 30.630103 29.626896 19.098887 -329.75913 0 Loop time of 0.052701 on 1 procs for 11 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.75892648 -329.759129381 -329.759129381 Force two-norm initial, final = 0.173264 0.0665801 Force max component initial, final = 0.163289 0.0380904 Final line search alpha, max atom move = 1.74001e-06 6.62776e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044201 | 0.044201 | 0.044201 | 0.0 | 83.87 Neigh | 0.0056915 | 0.0056915 | 0.0056915 | 0.0 | 10.80 Comm | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.04 Other | | 0.001803 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281 -329.76468 -329.76468 11.804682 58.470021 28.60366 -51.659636 -329.76468 0 1289 -329.76482 -329.76482 14.276011 11.013464 13.98768 17.826889 -329.76482 0 Loop time of 0.059957 on 1 procs for 8 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.764683036 -329.764821891 -329.764821891 Force two-norm initial, final = 0.112313 0.0368428 Force max component initial, final = 0.0727072 0.0221687 Final line search alpha, max atom move = 5.01724e-06 1.11226e-07 Iterations, force evaluations = 8 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035229 | 0.035229 | 0.035229 | 0.0 | 58.76 Neigh | 0.021755 | 0.021755 | 0.021755 | 0.0 | 36.28 Comm | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.03 Other | | 0.001891 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 14 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 : 1289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289 -329.77708 -329.77708 -25.85608 56.764674 11.705021 -146.03793 -329.77708 0 1292 -329.77711 -329.77711 28.443229 40.119458 27.513056 17.697173 -329.77711 0 Loop time of 0.034544 on 1 procs for 3 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.777083843 -329.777114043 -329.777114043 Force two-norm initial, final = 0.201463 0.0805062 Force max component initial, final = 0.181595 0.0498818 Final line search alpha, max atom move = 1.52949e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031386 | 0.031386 | 0.031386 | 0.0 | 90.86 Neigh | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 3.21 Comm | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Other | | 0.001481 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 1292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292 -329.79602 -329.79602 -46.830143 85.62904 19.84478 -245.96425 -329.79602 0 1300 -329.79698 -329.79698 -197.95406 -140.81484 -314.16552 -138.88182 -329.79698 0 1303 -329.79706 -329.79706 32.548662 27.791893 54.561886 15.292206 -329.79706 0 Loop time of 0.0731511 on 1 procs for 11 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.796016509 -329.797055061 -329.797055061 Force two-norm initial, final = 0.347511 0.0900391 Force max component initial, final = 0.305834 0.0678363 Final line search alpha, max atom move = 8.46177e-07 5.74015e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049531 | 0.049531 | 0.049531 | 0.0 | 67.71 Neigh | 0.020771 | 0.020771 | 0.020771 | 0.0 | 28.39 Comm | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 1.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.04 Other | | 0.001816 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303 -329.82394 -329.82394 -90.736689 54.695629 37.431579 -364.33727 -329.82394 0 1323 -329.82617 -329.82617 23.930468 -20.391428 41.923241 50.25959 -329.82617 0 Loop time of 0.087575 on 1 procs for 20 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.823937955 -329.826165333 -329.826165333 Force two-norm initial, final = 0.481719 0.0995544 Force max component initial, final = 0.452964 0.0624938 Final line search alpha, max atom move = 6.26818e-07 3.91722e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056021 | 0.056021 | 0.056021 | 0.0 | 63.97 Neigh | 0.01123 | 0.01123 | 0.01123 | 0.0 | 12.82 Comm | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.04 Other | | 0.01863 | | | 21.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 28 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 : 1323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323 -329.86291 -329.86291 -152.44881 -20.516808 14.391908 -451.22154 -329.86291 0 1334 -329.86522 -329.86522 41.978999 45.900534 45.476999 34.559465 -329.86522 0 Loop time of 0.034647 on 1 procs for 11 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.862913104 -329.865216091 -329.865216091 Force two-norm initial, final = 0.592841 0.11471 Force max component initial, final = 0.560881 0.0570391 Final line search alpha, max atom move = 6.68787e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023666 | 0.023666 | 0.023666 | 0.0 | 68.31 Neigh | 0.0073972 | 0.0073972 | 0.0073972 | 0.0 | 21.35 Comm | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.22 Other | | 0.002249 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334 -329.91126 -329.91126 -174.50606 24.233783 10.553528 -558.3055 -329.91126 0 1384 -329.91996 -329.91996 23.568798 16.619304 13.923036 40.164053 -329.91996 0 Loop time of 0.076611 on 1 procs for 50 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.911255197 -329.91995949 -329.91995949 Force two-norm initial, final = 0.732814 0.0592186 Force max component initial, final = 0.693807 0.049916 Final line search alpha, max atom move = 2.04366e-06 1.02011e-07 Iterations, force evaluations = 50 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049914 | 0.049914 | 0.049914 | 0.0 | 65.15 Neigh | 0.01914 | 0.01914 | 0.01914 | 0.0 | 24.98 Comm | 0.0029075 | 0.0029075 | 0.0029075 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.07 Other | | 0.004598 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384 -329.98126 -329.98126 -224.99628 11.813052 -27.024325 -659.77756 -329.98126 0 1400 -329.98577 -329.98577 27.579983 -2.8133415 42.156826 43.396466 -329.98577 0 1409 -329.9863 -329.9863 35.202726 49.289322 44.450578 11.868278 -329.9863 0 Loop time of 0.0494559 on 1 procs for 25 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.981262217 -329.986298597 -329.986298597 Force two-norm initial, final = 0.84923 0.0962468 Force max component initial, final = 0.819607 0.0611989 Final line search alpha, max atom move = 9.68095e-07 5.92464e-08 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035518 | 0.035518 | 0.035518 | 0.0 | 71.82 Neigh | 0.0087101 | 0.0087101 | 0.0087101 | 0.0 | 17.61 Comm | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 3.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.003541 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409 -330.05677 -330.05677 -216.72272 78.410757 2.5827764 -731.16171 -330.05677 0 1454 -330.06532 -330.06532 0.16439417 9.849998 -25.605246 16.248431 -330.06532 0 Loop time of 0.0737309 on 1 procs for 45 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.056765771 -330.065324214 -330.065324214 Force two-norm initial, final = 0.948206 0.0669198 Force max component initial, final = 0.907944 0.0317839 Final line search alpha, max atom move = 1.40751e-06 4.47362e-08 Iterations, force evaluations = 45 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052441 | 0.052441 | 0.052441 | 0.0 | 71.12 Neigh | 0.013117 | 0.013117 | 0.013117 | 0.0 | 17.79 Comm | 0.0026596 | 0.0026596 | 0.0026596 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.09 Other | | 0.005447 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454 -330.14319 -330.14319 -258.05274 54.870118 -65.734455 -763.29389 -330.14319 0 1500 -330.15306 -330.15306 -77.861997 -65.426917 -123.40086 -44.758209 -330.15306 0 1509 -330.15335 -330.15335 33.901896 33.246217 32.278642 36.180829 -330.15335 0 Loop time of 0.0790269 on 1 procs for 55 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.143185467 -330.153353035 -330.153353035 Force two-norm initial, final = 0.994339 0.0868338 Force max component initial, final = 0.94751 0.0449227 Final line search alpha, max atom move = 9.11676e-07 4.0955e-08 Iterations, force evaluations = 55 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053859 | 0.053859 | 0.053859 | 0.0 | 68.15 Neigh | 0.017167 | 0.017167 | 0.017167 | 0.0 | 21.72 Comm | 0.0028453 | 0.0028453 | 0.0028453 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.08 Other | | 0.005074 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509 -330.23645 -330.23645 -243.66099 49.062706 -1.5349428 -778.51074 -330.23645 0 1530 -330.24304 -330.24304 19.618037 5.7616613 36.214347 16.878103 -330.24304 0 Loop time of 0.044817 on 1 procs for 21 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.236451916 -330.243035709 -330.243035709 Force two-norm initial, final = 1.00919 0.0782235 Force max component initial, final = 0.965988 0.0449197 Final line search alpha, max atom move = 1.69845e-06 7.62939e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031145 | 0.031145 | 0.031145 | 0.0 | 69.49 Neigh | 0.0088286 | 0.0088286 | 0.0088286 | 0.0 | 19.70 Comm | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.00317 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530 -330.32263 -330.32263 -268.51839 -44.273494 14.924896 -776.20657 -330.32263 0 1588 -330.33504 -330.33504 -26.396286 -19.029332 -38.24494 -21.914586 -330.33504 0 Loop time of 0.0859921 on 1 procs for 58 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.322626791 -330.335043029 -330.335043029 Force two-norm initial, final = 1.00154 0.0672065 Force max component initial, final = 0.962794 0.0474182 Final line search alpha, max atom move = 3.79857e-06 1.80121e-07 Iterations, force evaluations = 58 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057997 | 0.057997 | 0.057997 | 0.0 | 67.44 Neigh | 0.019152 | 0.019152 | 0.019152 | 0.0 | 22.27 Comm | 0.0030568 | 0.0030568 | 0.0030568 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.07 Other | | 0.005722 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 48 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 : 1588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588 -330.41012 -330.41012 -326.47821 -154.18461 -38.409802 -786.8402 -330.41012 0 1600 -330.41672 -330.41672 -180.78433 -120.6227 -354.17681 -67.553493 -330.41672 0 1649 -330.42051 -330.42051 29.035841 18.483982 39.211122 29.412418 -330.42051 0 Loop time of 0.0921481 on 1 procs for 61 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.410119316 -330.420509429 -330.420509429 Force two-norm initial, final = 1.03061 0.0722813 Force max component initial, final = 0.975647 0.048597 Final line search alpha, max atom move = 1.36554e-06 6.63612e-08 Iterations, force evaluations = 61 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061818 | 0.061818 | 0.061818 | 0.0 | 67.09 Neigh | 0.020521 | 0.020521 | 0.020521 | 0.0 | 22.27 Comm | 0.003406 | 0.003406 | 0.003406 | 0.0 | 3.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.09 Other | | 0.006303 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649 -330.48689 -330.48689 -268.93002 -208.1057 69.335406 -668.01975 -330.48689 0 1700 -330.49347 -330.49347 4.1583187 161.67548 -251.84657 102.64605 -330.49347 0 1703 -330.49356 -330.49356 19.585723 42.074009 19.660794 -2.9776349 -330.49356 0 Loop time of 0.148244 on 1 procs for 54 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.486886409 -330.493560527 -330.493560527 Force two-norm initial, final = 0.903431 0.0655147 Force max component initial, final = 0.827956 0.0521306 Final line search alpha, max atom move = 1.46352e-06 7.62939e-08 Iterations, force evaluations = 54 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11173 | 0.11173 | 0.11173 | 0.0 | 75.37 Neigh | 0.028086 | 0.028086 | 0.028086 | 0.0 | 18.95 Comm | 0.0028393 | 0.0028393 | 0.0028393 | 0.0 | 1.92 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Other | | 0.005508 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 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 : 1703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703 -330.54389 -330.54389 -241.33513 -253.8634 87.984871 -558.12687 -330.54389 0 1722 -330.54676 -330.54676 47.763931 14.517705 96.229867 32.54422 -330.54676 0 Loop time of 0.0647111 on 1 procs for 19 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.543892924 -330.546762008 -330.546762008 Force two-norm initial, final = 0.79247 0.144861 Force max component initial, final = 0.691525 0.119171 Final line search alpha, max atom move = 4.69724e-07 5.59776e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038637 | 0.038637 | 0.038637 | 0.0 | 59.71 Neigh | 0.0065515 | 0.0065515 | 0.0065515 | 0.0 | 10.12 Comm | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.04 Other | | 0.01821 | | | 28.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 1722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722 -330.57695 -330.57695 -133.46503 -295.76876 214.31191 -318.93823 -330.57695 0 1760 -330.58015 -330.58015 39.26535 20.285866 28.117031 69.393154 -330.58015 0 Loop time of 0.053875 on 1 procs for 38 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.576950136 -330.580146858 -330.580146858 Force two-norm initial, final = 0.609545 0.10888 Force max component initial, final = 0.395049 0.0859635 Final line search alpha, max atom move = 6.30305e-07 5.41832e-08 Iterations, force evaluations = 38 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037267 | 0.037267 | 0.037267 | 0.0 | 69.17 Neigh | 0.011209 | 0.011209 | 0.011209 | 0.0 | 20.81 Comm | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.003442 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 1760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760 -330.5897 -330.5897 -23.483869 -235.87582 210.70815 -45.283932 -330.5897 0 1763 -330.5898 -330.5898 17.840451 11.317198 18.152773 24.051382 -330.5898 0 Loop time of 0.0157361 on 1 procs for 3 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.589699488 -330.589795416 -330.589795416 Force two-norm initial, final = 0.39798 0.0583305 Force max component initial, final = 0.29211 0.0297854 Final line search alpha, max atom move = 2.56145e-06 7.62939e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013333 | 0.013333 | 0.013333 | 0.0 | 84.73 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 4.53 Comm | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001222 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 1763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763 -330.58664 -330.58664 39.887678 19.975882 36.448837 63.238314 -330.58664 0 1764 -330.58664 -330.58664 39.887678 19.975882 36.448837 63.238314 -330.58664 0 Loop time of 0.012928 on 1 procs for 1 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.586643941 -330.586643941 -330.586643941 Force two-norm initial, final = 0.102672 0.102672 Force max component initial, final = 0.0783115 0.0783115 Final line search alpha, max atom move = 9.74236e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010913 | 0.010913 | 0.010913 | 0.0 | 84.42 Neigh | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 5.27 Comm | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.13 Other | | 0.000948 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764 -330.57677 -330.57677 106.96752 -131.63044 267.81646 184.71654 -330.57677 0 1768 -330.57687 -330.57687 21.825641 30.967889 23.50377 11.005265 -330.57687 0 Loop time of 0.0188098 on 1 procs for 4 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.576772356 -330.576865859 -330.576865859 Force two-norm initial, final = 0.438857 0.0777819 Force max component initial, final = 0.331652 0.0383642 Final line search alpha, max atom move = 1.483e-06 5.68943e-08 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01536 | 0.01536 | 0.01536 | 0.0 | 81.66 Neigh | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 7.45 Comm | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001459 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3671 ave 3671 max 3671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 1768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768 -330.55346 -330.55346 186.22357 -42.033232 288.48313 312.2208 -330.55346 0 1778 -330.55467 -330.55467 32.798777 14.779425 93.285278 -9.6683708 -330.55467 0 Loop time of 0.02669 on 1 procs for 10 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.55345832 -330.554669323 -330.554669323 Force two-norm initial, final = 0.548701 0.126776 Force max component initial, final = 0.386672 0.115534 Final line search alpha, max atom move = 6.60358e-07 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020339 | 0.020339 | 0.020339 | 0.0 | 76.20 Neigh | 0.0035486 | 0.0035486 | 0.0035486 | 0.0 | 13.30 Comm | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.001923 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778 -330.52414 -330.52414 240.60953 -26.944839 356.17089 392.60254 -330.52414 0 1800 -330.52613 -330.52613 -24.720265 -124.85528 -5.30529 55.999776 -330.52613 0 1805 -330.52625 -330.52625 19.559476 4.0780081 46.692291 7.9081299 -330.52625 0 Loop time of 0.039542 on 1 procs for 27 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.52414055 -330.526254424 -330.526254424 Force two-norm initial, final = 0.670851 0.0675549 Force max component initial, final = 0.486293 0.0578372 Final line search alpha, max atom move = 2.48075e-06 1.4348e-07 Iterations, force evaluations = 27 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028378 | 0.028378 | 0.028378 | 0.0 | 71.77 Neigh | 0.007087 | 0.007087 | 0.007087 | 0.0 | 17.92 Comm | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 3.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002661 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805 -330.49395 -330.49395 227.15236 -42.278106 285.05139 438.68379 -330.49395 0 1819 -330.4956 -330.4956 26.729519 81.943724 -4.0036251 2.2484578 -330.4956 0 Loop time of 0.0353429 on 1 procs for 14 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.493945451 -330.495602167 -330.495602167 Force two-norm initial, final = 0.667514 0.112021 Force max component initial, final = 0.54349 0.101571 Final line search alpha, max atom move = 7.46646e-07 7.58374e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023992 | 0.023992 | 0.023992 | 0.0 | 67.88 Neigh | 0.00722 | 0.00722 | 0.00722 | 0.0 | 20.43 Comm | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 4.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002343 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 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 : 1819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819 -330.46548 -330.46548 208.11385 23.386423 195.19439 405.76075 -330.46548 0 1839 -330.46759 -330.46759 12.984192 11.993864 -2.1980612 29.156774 -330.46759 0 Loop time of 0.048353 on 1 procs for 20 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.465476296 -330.46758884 -330.46758884 Force two-norm initial, final = 0.578684 0.0582332 Force max component initial, final = 0.502801 0.036128 Final line search alpha, max atom move = 2.40421e-06 8.68593e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032315 | 0.032315 | 0.032315 | 0.0 | 66.83 Neigh | 0.010896 | 0.010896 | 0.010896 | 0.0 | 22.53 Comm | 0.001745 | 0.001745 | 0.001745 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003355 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839 -330.44394 -330.44394 156.30893 -42.622363 146.80287 364.74628 -330.44394 0 1867 -330.4455 -330.4455 47.987142 20.501743 26.670004 96.789679 -330.4455 0 Loop time of 0.052141 on 1 procs for 28 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.44393727 -330.445501695 -330.445501695 Force two-norm initial, final = 0.498434 0.133481 Force max component initial, final = 0.452069 0.119952 Final line search alpha, max atom move = 3.51592e-07 4.21741e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03438 | 0.03438 | 0.03438 | 0.0 | 65.94 Neigh | 0.012094 | 0.012094 | 0.012094 | 0.0 | 23.20 Comm | 0.0019746 | 0.0019746 | 0.0019746 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.10 Other | | 0.003643 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867 -330.43032 -330.43032 150.16456 -16.131493 123.41281 343.21237 -330.43032 0 1894 -330.43134 -330.43134 49.001007 121.33676 22.139684 3.5265785 -330.43134 0 Loop time of 0.045645 on 1 procs for 27 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430316467 -330.43133606 -330.43133606 Force two-norm initial, final = 0.461649 0.155042 Force max component initial, final = 0.425428 0.150445 Final line search alpha, max atom move = 5.07121e-07 7.62939e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029595 | 0.029595 | 0.029595 | 0.0 | 64.84 Neigh | 0.011519 | 0.011519 | 0.011519 | 0.0 | 25.24 Comm | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.002778 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 33 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 : 1894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894 -330.42613 -330.42613 109.53808 115.14641 64.592727 148.87509 -330.42613 0 1895 -330.42613 -330.42613 109.53808 115.14641 64.592727 148.87509 -330.42613 0 Loop time of 0.020107 on 1 procs for 1 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426129385 -330.426129385 -330.426129385 Force two-norm initial, final = 0.248097 0.248097 Force max component initial, final = 0.184559 0.184559 Final line search alpha, max atom move = 1.03346e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016663 | 0.016663 | 0.016663 | 0.0 | 82.87 Neigh | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 4.85 Comm | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.13 Other | | 0.00182 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895 -330.4305 -330.4305 130.94364 140.51337 54.136318 198.18122 -330.4305 0 1898 -330.4305 -330.4305 14.327577 23.379169 -42.006416 61.609978 -330.4305 0 Loop time of 0.0231988 on 1 procs for 3 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430502661 -330.430504739 -330.430504739 Force two-norm initial, final = 0.309588 0.100123 Force max component initial, final = 0.245683 0.0763812 Final line search alpha, max atom move = 9.98858e-07 7.62939e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017276 | 0.017276 | 0.017276 | 0.0 | 74.47 Neigh | 0.0033932 | 0.0033932 | 0.0033932 | 0.0 | 14.63 Comm | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001773 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898 -330.44388 -330.44388 -5.4505987 75.144438 -104.53633 13.040101 -330.44388 0 1900 -330.44389 -330.44389 3.7716959 8.630936 0.26036478 2.423787 -330.44389 0 1901 -330.44389 -330.44389 3.7716959 8.630936 0.26036478 2.423787 -330.44389 0 Loop time of 0.019825 on 1 procs for 3 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.443882539 -330.44388924 -330.44388924 Force two-norm initial, final = 0.163703 0.0335639 Force max component initial, final = 0.129607 0.0106996 Final line search alpha, max atom move = 7.13051e-06 7.62939e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017469 | 0.017469 | 0.017469 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 2.88 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.07 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001755 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901 -330.4643 -330.4643 -58.891181 71.291038 -109.89782 -138.06677 -330.4643 0 1904 -330.46433 -330.46433 33.643188 58.757514 13.379069 28.792981 -330.46433 0 Loop time of 0.0172179 on 1 procs for 3 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.464297709 -330.464334667 -330.464334667 Force two-norm initial, final = 0.251854 0.119962 Force max component initial, final = 0.171177 0.0728344 Final line search alpha, max atom move = 5.23749e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014464 | 0.014464 | 0.014464 | 0.0 | 84.01 Neigh | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 5.24 Comm | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.07 Other | | 0.001317 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904 -330.48865 -330.48865 -70.511949 113.16801 -137.23993 -187.46392 -330.48865 0 1914 -330.49033 -330.49033 25.509009 32.310545 28.390629 15.825853 -330.49033 0 Loop time of 0.027477 on 1 procs for 10 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.488651604 -330.49032587 -330.49032587 Force two-norm initial, final = 0.363313 0.0767576 Force max component initial, final = 0.2324 0.0400455 Final line search alpha, max atom move = 1.61442e-06 6.46501e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020341 | 0.020341 | 0.020341 | 0.0 | 74.03 Neigh | 0.0041375 | 0.0041375 | 0.0041375 | 0.0 | 15.06 Comm | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.001958 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914 -330.51651 -330.51651 -113.74461 71.503624 -159.13484 -253.60262 -330.51651 0 1926 -330.51812 -330.51812 28.791026 -47.73114 80.609359 53.494858 -330.51812 0 Loop time of 0.0262592 on 1 procs for 12 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.516511081 -330.518120717 -330.518120717 Force two-norm initial, final = 0.407192 0.143215 Force max component initial, final = 0.314359 0.0999245 Final line search alpha, max atom move = 4.17773e-07 4.17458e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02003 | 0.02003 | 0.02003 | 0.0 | 76.28 Neigh | 0.0035825 | 0.0035825 | 0.0035825 | 0.0 | 13.64 Comm | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.001759 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926 -330.54328 -330.54328 -127.77042 -20.905671 -132.92274 -229.48285 -330.54328 0 1940 -330.54469 -330.54469 35.482483 67.04474 34.950713 4.4519973 -330.54469 0 Loop time of 0.0357101 on 1 procs for 14 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.543281802 -330.544693581 -330.544693581 Force two-norm initial, final = 0.348648 0.107514 Force max component initial, final = 0.284419 0.083082 Final line search alpha, max atom move = 9.8614e-07 8.19305e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02667 | 0.02667 | 0.02667 | 0.0 | 74.68 Neigh | 0.0050642 | 0.0050642 | 0.0050642 | 0.0 | 14.18 Comm | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002758 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940 -330.56544 -330.56544 -105.77821 106.90058 -187.26757 -236.96762 -330.56544 0 1950 -330.5662 -330.5662 9.2171849 -22.006965 20.633939 29.02458 -330.5662 0 Loop time of 0.05302 on 1 procs for 10 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.565437713 -330.566195804 -330.566195804 Force two-norm initial, final = 0.404319 0.0749027 Force max component initial, final = 0.293649 0.0359696 Final line search alpha, max atom move = 1.12865e-06 4.05973e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034531 | 0.034531 | 0.034531 | 0.0 | 65.13 Neigh | 0.0031989 | 0.0031989 | 0.0031989 | 0.0 | 6.03 Comm | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Other | | 0.01439 | | | 27.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950 -330.57788 -330.57788 -70.090554 78.821381 -185.15047 -103.94257 -330.57788 0 1961 -330.57851 -330.57851 31.885776 36.534388 27.241444 31.881496 -330.57851 0 Loop time of 0.05621 on 1 procs for 11 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.577881698 -330.578510826 -330.578510826 Force two-norm initial, final = 0.285263 0.0806982 Force max component initial, final = 0.229412 0.0452567 Final line search alpha, max atom move = 1.10944e-06 5.02096e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051443 | 0.051443 | 0.051443 | 0.0 | 91.52 Neigh | 0.0022182 | 0.0022182 | 0.0022182 | 0.0 | 3.95 Comm | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.05 Other | | 0.001779 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961 -330.57556 -330.57556 53.372549 236.72245 -143.16934 66.564538 -330.57556 0 1970 -330.57581 -330.57581 27.934002 56.462536 35.231976 -7.8925063 -330.57581 0 Loop time of 0.0539658 on 1 procs for 9 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.575560957 -330.575812879 -330.575812879 Force two-norm initial, final = 0.355718 0.0867848 Force max component initial, final = 0.293283 0.0699387 Final line search alpha, max atom move = 1.04802e-06 7.3297e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048442 | 0.048442 | 0.048442 | 0.0 | 89.76 Neigh | 0.0027592 | 0.0027592 | 0.0027592 | 0.0 | 5.11 Comm | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.06 Other | | 0.001917 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970 -330.55316 -330.55316 157.02654 331.16778 -86.75055 226.66238 -330.55316 0 1986 -330.55366 -330.55366 10.916697 9.8850544 13.084896 9.7801389 -330.55366 0 Loop time of 0.0776021 on 1 procs for 16 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.553158578 -330.553663232 -330.553663232 Force two-norm initial, final = 0.515688 0.0304264 Force max component initial, final = 0.410304 0.0162183 Final line search alpha, max atom move = 1.04727e-05 1.69849e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066877 | 0.066877 | 0.066877 | 0.0 | 86.18 Neigh | 0.0067604 | 0.0067604 | 0.0067604 | 0.0 | 8.71 Comm | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.03 Other | | 0.002681 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986 -330.50814 -330.50814 224.22926 295.90193 -68.144329 444.93017 -330.50814 0 2000 -330.51018 -330.51018 90.902473 77.14944 117.28157 78.27641 -330.51018 0 Loop time of 0.064395 on 1 procs for 14 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.508142469 -330.51018094 -330.51018094 Force two-norm initial, final = 0.68958 0.201515 Force max component initial, final = 0.55133 0.14539 Final line search alpha, max atom move = 1.93263e-07 2.80986e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055745 | 0.055745 | 0.055745 | 0.0 | 86.57 Neigh | 0.0051744 | 0.0051744 | 0.0051744 | 0.0 | 8.04 Comm | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.05 Other | | 0.002316 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 13 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 : 2000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000 -330.4424 -330.4424 355.75319 308.67826 69.080858 689.50044 -330.4424 0 2036 -330.44729 -330.44729 6.4546138 10.088361 6.4215922 2.8538881 -330.44729 0 Loop time of 0.13761 on 1 procs for 36 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.442403221 -330.447286618 -330.447286618 Force two-norm initial, final = 0.971568 0.0265669 Force max component initial, final = 0.854498 0.0125062 Final line search alpha, max atom move = 1.44175e-05 1.80308e-07 Iterations, force evaluations = 36 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087271 | 0.087271 | 0.087271 | 0.0 | 63.42 Neigh | 0.043884 | 0.043884 | 0.043884 | 0.0 | 31.89 Comm | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Other | | 0.004252 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036 -330.36253 -330.36253 295.22518 151.93057 -12.877388 746.62237 -330.36253 0 2062 -330.36874 -330.36874 27.964786 35.135872 35.530433 13.228053 -330.36874 0 Loop time of 0.0955832 on 1 procs for 26 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.362530341 -330.368739065 -330.368739065 Force two-norm initial, final = 0.985481 0.0770063 Force max component initial, final = 0.925601 0.0440641 Final line search alpha, max atom move = 1.73143e-06 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077119 | 0.077119 | 0.077119 | 0.0 | 80.68 Neigh | 0.01347 | 0.01347 | 0.01347 | 0.0 | 14.09 Comm | 0.0019646 | 0.0019646 | 0.0019646 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.002995 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 32 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 : 2062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062 -330.27356 -330.27356 320.91548 83.968877 39.722597 839.05498 -330.27356 0 2091 -330.27981 -330.27981 25.441645 38.167741 44.521641 -6.3644455 -330.27981 0 Loop time of 0.143293 on 1 procs for 29 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.273557265 -330.279810893 -330.279810893 Force two-norm initial, final = 1.08193 0.087749 Force max component initial, final = 1.04047 0.0552302 Final line search alpha, max atom move = 7.80695e-07 4.31179e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069159 | 0.069159 | 0.069159 | 0.0 | 48.26 Neigh | 0.051537 | 0.051537 | 0.051537 | 0.0 | 35.97 Comm | 0.0025439 | 0.0025439 | 0.0025439 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.04 Other | | 0.02 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 38 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 : 2091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091 -330.17707 -330.17707 318.05481 9.1244245 65.609504 879.4305 -330.17707 0 2100 -330.1837 -330.1837 -360.25041 -401.67652 -412.88203 -266.19269 -330.1837 0 2110 -330.18587 -330.18587 7.1423899 20.263841 1.1280705 0.035258446 -330.18587 0 Loop time of 0.0793331 on 1 procs for 19 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.177074969 -330.185869206 -330.185869206 Force two-norm initial, final = 1.14512 0.0792276 Force max component initial, final = 1.09087 0.0251512 Final line search alpha, max atom move = 1.51671e-06 3.8147e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061381 | 0.061381 | 0.061381 | 0.0 | 77.37 Neigh | 0.012458 | 0.012458 | 0.012458 | 0.0 | 15.70 Comm | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 2.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.05 Other | | 0.003557 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 28 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 : 2110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110 -330.08391 -330.08391 288.6502 -58.985741 33.189448 891.7469 -330.08391 0 2182 -330.099 -330.099 -13.310401 -20.701249 -15.299886 -3.9300682 -330.099 0 Loop time of 0.138636 on 1 procs for 72 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.083906366 -330.099003713 -330.099003713 Force two-norm initial, final = 1.1494 0.0477093 Force max component initial, final = 1.10652 0.0257021 Final line search alpha, max atom move = 4.99451e-06 1.2837e-07 Iterations, force evaluations = 72 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090726 | 0.090726 | 0.090726 | 0.0 | 65.44 Neigh | 0.032518 | 0.032518 | 0.032518 | 0.0 | 23.46 Comm | 0.005182 | 0.005182 | 0.005182 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.08 Other | | 0.0101 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182 -330.00588 -330.00588 259.6755 -100.36027 21.900604 857.48616 -330.00588 0 2200 -330.01206 -330.01206 -1.0327243 -109.32105 310.44492 -204.22204 -330.01206 0 2228 -330.01393 -330.01393 14.932425 33.154335 2.148852 9.4940876 -330.01393 0 Loop time of 0.090045 on 1 procs for 46 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.005876921 -330.013928853 -330.013928853 Force two-norm initial, final = 1.11375 0.0572297 Force max component initial, final = 1.06437 0.0411783 Final line search alpha, max atom move = 3.70554e-06 1.52588e-07 Iterations, force evaluations = 46 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060639 | 0.060639 | 0.060639 | 0.0 | 67.34 Neigh | 0.019416 | 0.019416 | 0.019416 | 0.0 | 21.56 Comm | 0.0032718 | 0.0032718 | 0.0032718 | 0.0 | 3.63 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.09 Other | | 0.006617 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 38 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 : 2228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228 -329.93202 -329.93202 286.76842 -8.8568189 40.153215 829.00886 -329.93202 0 2285 -329.94198 -329.94198 19.109367 21.192054 21.615281 14.520765 -329.94198 0 Loop time of 0.108105 on 1 procs for 57 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.932018685 -329.941979395 -329.941979395 Force two-norm initial, final = 1.06619 0.0506833 Force max component initial, final = 1.02934 0.0268487 Final line search alpha, max atom move = 3.97309e-06 1.06672e-07 Iterations, force evaluations = 57 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066071 | 0.066071 | 0.066071 | 0.0 | 61.12 Neigh | 0.030789 | 0.030789 | 0.030789 | 0.0 | 28.48 Comm | 0.0042586 | 0.0042586 | 0.0042586 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.07 Other | | 0.006909 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 62 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2285 -329.87657 -329.87657 274.45941 18.676279 56.780225 747.92172 -329.87657 0 2300 -329.88086 -329.88086 12.332556 -2.7680645 -3.1351242 42.900858 -329.88086 0 2330 -329.88289 -329.88289 24.798494 17.145878 22.225584 35.024021 -329.88289 0 Loop time of 0.091265 on 1 procs for 45 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.876566128 -329.88288859 -329.88288859 Force two-norm initial, final = 0.961087 0.075478 Force max component initial, final = 0.928993 0.0434993 Final line search alpha, max atom move = 1.75391e-06 7.62939e-08 Iterations, force evaluations = 45 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054602 | 0.054602 | 0.054602 | 0.0 | 59.83 Neigh | 0.027442 | 0.027442 | 0.027442 | 0.0 | 30.07 Comm | 0.0035245 | 0.0035245 | 0.0035245 | 0.0 | 3.86 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.08 Other | | 0.005599 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 56 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 : 2330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2330 -329.83456 -329.83456 237.62708 19.102507 50.581711 643.19703 -329.83456 0 2391 -329.83859 -329.83859 12.930037 14.596004 8.229726 15.96438 -329.83859 0 Loop time of 0.119867 on 1 procs for 61 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.834557948 -329.83858764 -329.83858764 Force two-norm initial, final = 0.82148 0.0323125 Force max component initial, final = 0.799202 0.0198341 Final line search alpha, max atom move = 1.15236e-05 2.28561e-07 Iterations, force evaluations = 61 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073027 | 0.073027 | 0.073027 | 0.0 | 60.92 Neigh | 0.034335 | 0.034335 | 0.034335 | 0.0 | 28.64 Comm | 0.0045836 | 0.0045836 | 0.0045836 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.08 Other | | 0.007825 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 66 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2391 -329.80352 -329.80352 170.17298 -3.660952 25.850967 488.32893 -329.80352 0 2400 -329.8049 -329.8049 -19.784155 -29.667076 -30.122195 0.43680603 -329.8049 0 2408 -329.80518 -329.80518 8.1825241 7.9468122 -9.6619004 26.26266 -329.80518 0 Loop time of 0.0519199 on 1 procs for 17 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.803519661 -329.805183642 -329.805183642 Force two-norm initial, final = 0.624723 0.0539739 Force max component initial, final = 0.606952 0.0326386 Final line search alpha, max atom move = 2.33753e-06 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032982 | 0.032982 | 0.032982 | 0.0 | 63.52 Neigh | 0.013459 | 0.013459 | 0.013459 | 0.0 | 25.92 Comm | 0.0019393 | 0.0019393 | 0.0019393 | 0.0 | 3.74 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.003479 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 26 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 : 2408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2408 -329.78054 -329.78054 111.67832 -28.106539 -2.4827943 365.6243 -329.78054 0 2430 -329.78216 -329.78216 16.614241 -6.9932878 15.699438 41.136573 -329.78216 0 Loop time of 0.0906291 on 1 procs for 22 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.780537265 -329.782156456 -329.782156456 Force two-norm initial, final = 0.474376 0.0762005 Force max component initial, final = 0.454535 0.0511357 Final line search alpha, max atom move = 1.49199e-06 7.62939e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070724 | 0.070724 | 0.070724 | 0.0 | 78.04 Neigh | 0.0136 | 0.0136 | 0.0136 | 0.0 | 15.01 Comm | 0.0021558 | 0.0021558 | 0.0021558 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.05 Other | | 0.004102 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 2430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2430 -329.76671 -329.76671 72.660723 -47.538395 14.430521 251.09004 -329.76671 0 2460 -329.76793 -329.76793 1.6018473 16.029811 -10.454584 -0.76968562 -329.76793 0 Loop time of 0.103082 on 1 procs for 30 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.766708487 -329.767927842 -329.767927842 Force two-norm initial, final = 0.334029 0.0436704 Force max component initial, final = 0.31219 0.0199343 Final line search alpha, max atom move = 3.82727e-06 7.62939e-08 Iterations, force evaluations = 30 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079081 | 0.079081 | 0.079081 | 0.0 | 76.72 Neigh | 0.015702 | 0.015702 | 0.015702 | 0.0 | 15.23 Comm | 0.0026374 | 0.0026374 | 0.0026374 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.06 Other | | 0.005595 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 30 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 : 2460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2460 -329.76028 -329.76028 24.344749 -11.294478 -15.012307 99.341033 -329.76028 0 2461 -329.76028 -329.76028 24.344749 -11.294478 -15.012307 99.341033 -329.76028 0 Loop time of 0.0205529 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.760276156 -329.760276156 -329.760276156 Force two-norm initial, final = 0.137719 0.137719 Force max component initial, final = 0.123527 0.123527 Final line search alpha, max atom move = 6.17631e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017076 | 0.017076 | 0.017076 | 0.0 | 83.08 Neigh | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 5.12 Comm | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001805 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 -329.75948 -329.75948 26.647047 -11.437935 -18.423549 109.80262 -329.75948 0 2462 -329.75948 -329.75948 26.647047 -11.437935 -18.423549 109.80262 -329.75948 0 Loop time of 0.019902 on 1 procs for 1 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.759480801 -329.759480801 -329.759480801 Force two-norm initial, final = 0.151061 0.151061 Force max component initial, final = 0.136535 0.136535 Final line search alpha, max atom move = 2.79393e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016883 | 0.016883 | 0.016883 | 0.0 | 84.83 Neigh | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 3.50 Comm | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001727 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 2462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2462 -329.76548 -329.76548 9.2866624 16.598492 -20.298148 31.559643 -329.76548 0 2463 -329.76548 -329.76548 9.2866624 16.598492 -20.298148 31.559643 -329.76548 0 Loop time of 0.019623 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.765484596 -329.765484596 -329.765484596 Force two-norm initial, final = 0.0659164 0.0659164 Force max component initial, final = 0.0392432 0.0392432 Final line search alpha, max atom move = 1.94413e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016261 | 0.016261 | 0.016261 | 0.0 | 82.86 Neigh | 0.001055 | 0.001055 | 0.001055 | 0.0 | 5.38 Comm | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001706 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2463 -329.77829 -329.77829 -33.933028 61.495628 -23.377474 -139.91724 -329.77829 0 2473 -329.77846 -329.77846 11.045686 18.224995 -0.0098267201 14.921891 -329.77846 0 Loop time of 0.035342 on 1 procs for 10 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.778293971 -329.778457296 -329.778457296 Force two-norm initial, final = 0.196394 0.0390191 Force max component initial, final = 0.173982 0.022659 Final line search alpha, max atom move = 6.73408e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025275 | 0.025275 | 0.025275 | 0.0 | 71.52 Neigh | 0.0060225 | 0.0060225 | 0.0060225 | 0.0 | 17.04 Comm | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.17 Other | | 0.002736 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 2473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2473 -329.79842 -329.79842 -69.573789 62.581774 -9.1145751 -262.18857 -329.79842 0 2483 -329.79892 -329.79892 24.678577 20.950792 31.439786 21.645155 -329.79892 0 Loop time of 0.033468 on 1 procs for 10 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.798417517 -329.79892393 -329.79892393 Force two-norm initial, final = 0.345262 0.0646898 Force max component initial, final = 0.326003 0.0390876 Final line search alpha, max atom move = 1.55058e-06 6.06085e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024615 | 0.024615 | 0.024615 | 0.0 | 73.55 Neigh | 0.0051382 | 0.0051382 | 0.0051382 | 0.0 | 15.35 Comm | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.11 Other | | 0.002543 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 2483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2483 -329.8269 -329.8269 -103.51314 47.226399 12.844444 -370.61028 -329.8269 0 2500 -329.82854 -329.82854 11.654819 -23.947112 10.975214 47.936355 -329.82854 0 2504 -329.82855 -329.82855 42.513853 55.830589 44.470969 27.240002 -329.82855 0 Loop time of 0.0540509 on 1 procs for 21 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.826903074 -329.828550655 -329.828550655 Force two-norm initial, final = 0.480352 0.102132 Force max component initial, final = 0.460755 0.069392 Final line search alpha, max atom move = 1.09946e-06 7.62939e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034872 | 0.034872 | 0.034872 | 0.0 | 64.52 Neigh | 0.01341 | 0.01341 | 0.01341 | 0.0 | 24.81 Comm | 0.0020914 | 0.0020914 | 0.0020914 | 0.0 | 3.87 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.11 Other | | 0.003601 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 28 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 : 2504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2504 -329.86687 -329.86687 -139.38563 55.152442 14.934326 -488.24367 -329.86687 0 2538 -329.8694 -329.8694 15.021483 7.1921239 3.3158026 34.556522 -329.8694 0 Loop time of 0.067549 on 1 procs for 34 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.866867257 -329.869403876 -329.869403876 Force two-norm initial, final = 0.626814 0.0495585 Force max component initial, final = 0.606866 0.0429596 Final line search alpha, max atom move = 4.12543e-06 1.77227e-07 Iterations, force evaluations = 34 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0453 | 0.0453 | 0.0453 | 0.0 | 67.06 Neigh | 0.015001 | 0.015001 | 0.015001 | 0.0 | 22.21 Comm | 0.0024636 | 0.0024636 | 0.0024636 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.09 Other | | 0.004726 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 34 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 : 2538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2538 -329.91865 -329.91865 -209.15776 -10.956261 -33.725719 -582.79131 -329.91865 0 2591 -329.92335 -329.92335 16.671351 14.169049 19.938158 15.906846 -329.92335 0 Loop time of 0.11185 on 1 procs for 53 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.9186504 -329.92334816 -329.92334816 Force two-norm initial, final = 0.750537 0.0402983 Force max component initial, final = 0.724214 0.0247678 Final line search alpha, max atom move = 5.10108e-06 1.26343e-07 Iterations, force evaluations = 53 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075821 | 0.075821 | 0.075821 | 0.0 | 67.79 Neigh | 0.023715 | 0.023715 | 0.023715 | 0.0 | 21.20 Comm | 0.0040872 | 0.0040872 | 0.0040872 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.09 Other | | 0.008125 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2591 -329.98462 -329.98462 -231.30774 9.8607611 -21.635182 -682.1488 -329.98462 0 2600 -329.98818 -329.98818 100.81978 106.87575 78.607919 116.97566 -329.98818 0 2614 -329.98998 -329.98998 -24.924506 1.7827669 -41.231464 -35.324822 -329.98998 0 Loop time of 0.0502019 on 1 procs for 23 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.984615047 -329.989981352 -329.989981352 Force two-norm initial, final = 0.877448 0.0891763 Force max component initial, final = 0.847392 0.0511996 Final line search alpha, max atom move = 1.61575e-06 8.27258e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033854 | 0.033854 | 0.033854 | 0.0 | 67.43 Neigh | 0.011007 | 0.011007 | 0.011007 | 0.0 | 21.93 Comm | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 3.63 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003455 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 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 : 2614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2614 -330.0621 -330.0621 -278.90197 35.009072 -83.93463 -787.78035 -330.0621 0 2689 -330.07024 -330.07024 39.273084 -0.21531849 60.044304 57.990267 -330.07024 0 Loop time of 0.138524 on 1 procs for 75 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.062096448 -330.070240075 -330.070240075 Force two-norm initial, final = 1.01076 0.133494 Force max component initial, final = 0.978276 0.0745379 Final line search alpha, max atom move = 5.38994e-07 4.01755e-08 Iterations, force evaluations = 75 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090647 | 0.090647 | 0.090647 | 0.0 | 65.44 Neigh | 0.03227 | 0.03227 | 0.03227 | 0.0 | 23.30 Comm | 0.0052276 | 0.0052276 | 0.0052276 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.08 Other | | 0.01026 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2689 -330.15024 -330.15024 -222.66417 47.464129 19.272069 -734.72869 -330.15024 0 2700 -330.15477 -330.15477 -90.32904 -300.2729 3.9159024 25.369883 -330.15477 0 2766 -330.15823 -330.15823 9.3589499 7.8445948 12.737719 7.4945357 -330.15823 0 Loop time of 0.212271 on 1 procs for 77 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.150242042 -330.158231472 -330.158231472 Force two-norm initial, final = 0.942068 0.0402283 Force max component initial, final = 0.911985 0.0158051 Final line search alpha, max atom move = 4.82717e-06 7.62939e-08 Iterations, force evaluations = 77 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11943 | 0.11943 | 0.11943 | 0.0 | 56.26 Neigh | 0.062544 | 0.062544 | 0.062544 | 0.0 | 29.46 Comm | 0.0053253 | 0.0053253 | 0.0053253 | 0.0 | 2.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.05 Other | | 0.02484 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2766 -330.24129 -330.24129 -267.88526 22.353929 -20.43166 -805.57806 -330.24129 0 2776 -330.24618 -330.24618 32.728688 59.219544 55.195665 -16.229145 -330.24618 0 Loop time of 0.0779688 on 1 procs for 10 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.241285208 -330.24617598 -330.24617598 Force two-norm initial, final = 1.03615 0.139436 Force max component initial, final = 0.999579 0.0734379 Final line search alpha, max atom move = 3.82527e-07 2.8092e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053257 | 0.053257 | 0.053257 | 0.0 | 68.31 Neigh | 0.020171 | 0.020171 | 0.020171 | 0.0 | 25.87 Comm | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.04 Other | | 0.003045 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2776 -330.32193 -330.32193 -246.85348 5.9431596 33.272067 -779.77567 -330.32193 0 2800 -330.33478 -330.33478 240.63023 499.62402 -43.435634 265.7023 -330.33478 0 2861 -330.3401 -330.3401 33.687367 40.55049 25.773162 34.738448 -330.3401 0 Loop time of 0.205703 on 1 procs for 85 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.321928887 -330.340096916 -330.340096916 Force two-norm initial, final = 1.01797 0.0852214 Force max component initial, final = 0.967219 0.0502609 Final line search alpha, max atom move = 8.98578e-07 4.51634e-08 Iterations, force evaluations = 85 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12245 | 0.12245 | 0.12245 | 0.0 | 59.53 Neigh | 0.05475 | 0.05475 | 0.05475 | 0.0 | 26.62 Comm | 0.0057926 | 0.0057926 | 0.0057926 | 0.0 | 2.82 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.06 Other | | 0.02257 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 2861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2861 -330.41546 -330.41546 -266.61356 -97.544042 28.509101 -730.80572 -330.41546 0 2900 -330.42345 -330.42345 11.202191 54.354805 0.51119976 -21.259431 -330.42345 0 2915 -330.42401 -330.42401 36.310385 51.355154 45.721891 11.854111 -330.42401 0 Loop time of 0.0967448 on 1 procs for 54 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.415458653 -330.424009393 -330.424009393 Force two-norm initial, final = 0.954979 0.0898814 Force max component initial, final = 0.906096 0.0636391 Final line search alpha, max atom move = 1.19885e-06 7.62939e-08 Iterations, force evaluations = 54 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065388 | 0.065388 | 0.065388 | 0.0 | 67.59 Neigh | 0.020482 | 0.020482 | 0.020482 | 0.0 | 21.17 Comm | 0.0035803 | 0.0035803 | 0.0035803 | 0.0 | 3.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.08 Other | | 0.007196 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 2915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2915 -330.48943 -330.48943 -257.57426 -176.26517 79.210601 -675.66821 -330.48943 0 2959 -330.49497 -330.49497 38.764236 72.407628 52.097804 -8.2127229 -330.49497 0 Loop time of 0.0824349 on 1 procs for 44 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.489432692 -330.494974461 -330.494974461 Force two-norm initial, final = 0.901926 0.124756 Force max component initial, final = 0.837423 0.0897118 Final line search alpha, max atom move = 7.52339e-07 6.74937e-08 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055739 | 0.055739 | 0.055739 | 0.0 | 67.62 Neigh | 0.017378 | 0.017378 | 0.017378 | 0.0 | 21.08 Comm | 0.0030274 | 0.0030274 | 0.0030274 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.08 Other | | 0.006222 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2959 -330.54429 -330.54429 -216.64815 -222.76779 124.58562 -551.76228 -330.54429 0 2988 -330.54782 -330.54782 15.859037 21.734071 -16.474413 42.317453 -330.54782 0 Loop time of 0.062392 on 1 procs for 29 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.544287382 -330.547824536 -330.547824536 Force two-norm initial, final = 0.780346 0.0769908 Force max component initial, final = 0.683625 0.052443 Final line search alpha, max atom move = 1.4548e-06 7.62939e-08 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040725 | 0.040725 | 0.040725 | 0.0 | 65.27 Neigh | 0.0147 | 0.0147 | 0.0147 | 0.0 | 23.56 Comm | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.09 Other | | 0.004548 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 31 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2988 -330.57649 -330.57649 -157.14332 -282.76655 104.86794 -293.53135 -330.57649 0 2999 -330.57772 -330.57772 56.873691 18.960926 58.844428 92.815718 -330.57772 0 Loop time of 0.0355179 on 1 procs for 11 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.576485227 -330.577716834 -330.577716834 Force two-norm initial, final = 0.539838 0.147979 Force max component initial, final = 0.36359 0.114974 Final line search alpha, max atom move = 3.69582e-07 4.24923e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026345 | 0.026345 | 0.026345 | 0.0 | 74.17 Neigh | 0.0050483 | 0.0050483 | 0.0050483 | 0.0 | 14.21 Comm | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002889 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2999 -330.5853 -330.5853 1.8212572 -223.46764 234.59919 -5.6677755 -330.5853 0 3000 -330.58541 -330.58541 -8.7668495 4.2175175 -26.532102 -3.9859639 -330.58541 0 3006 -330.58604 -330.58604 21.666131 21.797789 29.626078 13.574527 -330.58604 0 Loop time of 0.0544362 on 1 procs for 7 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.585303277 -330.586035889 -330.586035889 Force two-norm initial, final = 0.408595 0.0708375 Force max component initial, final = 0.29053 0.036677 Final line search alpha, max atom move = 2.08016e-06 7.62939e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037611 | 0.037611 | 0.037611 | 0.0 | 69.09 Neigh | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 2.53 Comm | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 1.52 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.01458 | | | 26.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3006 -330.57654 -330.57654 85.954092 47.305979 80.187675 130.36862 -330.57654 0 3007 -330.57654 -330.57654 85.954092 47.305979 80.187675 130.36862 -330.57654 0 Loop time of 0.0433719 on 1 procs for 1 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.57654026 -330.57654026 -330.57654026 Force two-norm initial, final = 0.210521 0.210521 Force max component initial, final = 0.161446 0.161446 Final line search alpha, max atom move = 2.36283e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027477 | 0.027477 | 0.027477 | 0.0 | 63.35 Neigh | 0.001035 | 0.001035 | 0.001035 | 0.0 | 2.39 Comm | 0.01288 | 0.01288 | 0.01288 | 0.0 | 29.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Other | | 0.001958 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3007 -330.56364 -330.56364 159.49372 -102.84737 307.81631 273.51223 -330.56364 0 3021 -330.56457 -330.56457 130.58124 158.2919 156.80901 76.642824 -330.56457 0 Loop time of 0.076823 on 1 procs for 14 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.563644544 -330.564565676 -330.564565676 Force two-norm initial, final = 0.536914 0.293538 Force max component initial, final = 0.381194 0.196102 Final line search alpha, max atom move = 7.86035e-08 1.54143e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051721 | 0.051721 | 0.051721 | 0.0 | 67.32 Neigh | 0.0080538 | 0.0080538 | 0.0080538 | 0.0 | 10.48 Comm | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.06 Other | | 0.0155 | | | 20.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3671 ave 3671 max 3671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 16 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 : 3021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3021 -330.53951 -330.53951 292.94512 85.699451 406.24122 386.8947 -330.53951 0 3033 -330.54031 -330.54031 7.3600457 -8.887119 28.756704 2.2105524 -330.54031 0 Loop time of 0.0849531 on 1 procs for 12 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.539511449 -330.540311521 -330.540311521 Force two-norm initial, final = 0.711711 0.05881 Force max component initial, final = 0.503094 0.0356148 Final line search alpha, max atom move = 2.1422e-06 7.62939e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059528 | 0.059528 | 0.059528 | 0.0 | 70.07 Neigh | 0.021449 | 0.021449 | 0.021449 | 0.0 | 25.25 Comm | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.04 Other | | 0.00276 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3033 -330.50872 -330.50872 210.64882 -52.968442 277.00569 407.9092 -330.50872 0 3060 -330.51052 -330.51052 21.428136 -85.786928 116.80292 33.268418 -330.51052 0 Loop time of 0.0928669 on 1 procs for 27 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.508715085 -330.510517773 -330.510517773 Force two-norm initial, final = 0.62689 0.186091 Force max component initial, final = 0.505301 0.144716 Final line search alpha, max atom move = 2.75228e-07 3.983e-08 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07642 | 0.07642 | 0.07642 | 0.0 | 82.29 Neigh | 0.010591 | 0.010591 | 0.010591 | 0.0 | 11.40 Comm | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.05 Other | | 0.003859 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 3060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3060 -330.47752 -330.47752 224.89367 -133.25917 343.05957 464.8806 -330.47752 0 3074 -330.47922 -330.47922 13.182797 24.100821 1.4586209 13.988949 -330.47922 0 Loop time of 0.0730951 on 1 procs for 14 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.477518415 -330.479216557 -330.479216557 Force two-norm initial, final = 0.749159 0.0520312 Force max component initial, final = 0.575983 0.0298775 Final line search alpha, max atom move = 2.55356e-06 7.62939e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039412 | 0.039412 | 0.039412 | 0.0 | 53.92 Neigh | 0.029803 | 0.029803 | 0.029803 | 0.0 | 40.77 Comm | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Other | | 0.002553 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3074 -330.44886 -330.44886 191.31276 -33.353098 191.21498 416.0764 -330.44886 0 3100 -330.45123 -330.45123 43.976266 0.9432851 -33.724041 164.70955 -330.45123 0 3106 -330.4513 -330.4513 21.390765 20.957142 24.365337 18.849815 -330.4513 0 Loop time of 0.137935 on 1 procs for 32 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.448862212 -330.451303945 -330.451303945 Force two-norm initial, final = 0.586872 0.0529942 Force max component initial, final = 0.515625 0.0301999 Final line search alpha, max atom move = 2.33877e-06 7.06305e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089063 | 0.089063 | 0.089063 | 0.0 | 64.57 Neigh | 0.042242 | 0.042242 | 0.042242 | 0.0 | 30.62 Comm | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 1.75 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Other | | 0.004147 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 38 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 : 3106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3106 -330.42791 -330.42791 161.70049 -30.503425 166.12811 349.47677 -330.42791 0 3145 -330.42934 -330.42934 0.052258404 -16.441439 9.888337 6.7098775 -330.42934 0 Loop time of 0.0610628 on 1 procs for 39 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.427906075 -330.429339153 -330.429339153 Force two-norm initial, final = 0.489322 0.029649 Force max component initial, final = 0.433168 0.0203839 Final line search alpha, max atom move = 7.66853e-06 1.56315e-07 Iterations, force evaluations = 39 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040067 | 0.040067 | 0.040067 | 0.0 | 65.62 Neigh | 0.014645 | 0.014645 | 0.014645 | 0.0 | 23.98 Comm | 0.0022933 | 0.0022933 | 0.0022933 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.00401 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 34 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 : 3145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3145 -330.41474 -330.41474 99.216621 -49.061223 101.2182 245.49288 -330.41474 0 3164 -330.4151 -330.4151 -13.2135 -12.073697 -15.680779 -11.886025 -330.4151 0 Loop time of 0.0495589 on 1 procs for 19 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.414741841 -330.415103965 -330.415103965 Force two-norm initial, final = 0.341253 0.0357807 Force max component initial, final = 0.304334 0.0194407 Final line search alpha, max atom move = 5.29525e-06 1.02944e-07 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034259 | 0.034259 | 0.034259 | 0.0 | 69.13 Neigh | 0.0095563 | 0.0095563 | 0.0095563 | 0.0 | 19.28 Comm | 0.0018017 | 0.0018017 | 0.0018017 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.003901 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 3164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3164 -330.41002 -330.41002 46.11653 -17.305118 24.357989 131.29672 -330.41002 0 3165 -330.41002 -330.41002 46.11653 -17.305118 24.357989 131.29672 -330.41002 0 Loop time of 0.0178351 on 1 procs for 1 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.410015903 -330.410015903 -330.410015903 Force two-norm initial, final = 0.172778 0.172778 Force max component initial, final = 0.162786 0.162786 Final line search alpha, max atom move = 2.34339e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014688 | 0.014688 | 0.014688 | 0.0 | 82.35 Neigh | 0.001035 | 0.001035 | 0.001035 | 0.0 | 5.80 Comm | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001556 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3165 -330.41477 -330.41477 65.55132 8.7816275 12.251292 175.62104 -330.41477 0 3168 -330.41478 -330.41478 17.184302 15.177574 12.761273 23.61406 -330.41478 0 Loop time of 0.0187991 on 1 procs for 3 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.414771562 -330.414777381 -330.414777381 Force two-norm initial, final = 0.222453 0.0561534 Force max component initial, final = 0.21774 0.0292751 Final line search alpha, max atom move = 3.45596e-06 1.01174e-07 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014605 | 0.014605 | 0.014605 | 0.0 | 77.69 Neigh | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 11.66 Comm | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001385 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3168 -330.42875 -330.42875 -4.412339 67.390745 -49.760999 -30.866763 -330.42875 0 3171 -330.42876 -330.42876 -0.082731956 -3.967156 -3.197626 6.9165862 -330.42876 0 Loop time of 0.0237501 on 1 procs for 3 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.42875086 -330.42875823 -330.42875823 Force two-norm initial, final = 0.113519 0.0272701 Force max component initial, final = 0.0835571 0.00857607 Final line search alpha, max atom move = 1.52588e-05 1.3086e-07 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018727 | 0.018727 | 0.018727 | 0.0 | 78.85 Neigh | 0.0021532 | 0.0021532 | 0.0021532 | 0.0 | 9.07 Comm | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.002084 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 3171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3171 -330.44994 -330.44994 -64.662592 59.047447 -112.15053 -140.8847 -330.44994 0 3181 -330.45021 -330.45021 13.178621 10.327049 2.6321414 26.576673 -330.45021 0 Loop time of 0.029685 on 1 procs for 10 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.449938532 -330.450214592 -330.450214592 Force two-norm initial, final = 0.245741 0.0433036 Force max component initial, final = 0.174681 0.0329532 Final line search alpha, max atom move = 5.13095e-06 1.69081e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022687 | 0.022687 | 0.022687 | 0.0 | 76.43 Neigh | 0.0036528 | 0.0036528 | 0.0036528 | 0.0 | 12.31 Comm | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002261 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3181 -330.47593 -330.47593 -92.754337 67.552985 -146.39982 -199.41618 -330.47593 0 3199 -330.47673 -330.47673 25.580474 12.930247 56.065446 7.745728 -330.47673 0 Loop time of 0.040997 on 1 procs for 18 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.475928903 -330.476732136 -330.476732136 Force two-norm initial, final = 0.336244 0.0763084 Force max component initial, final = 0.247233 0.0695103 Final line search alpha, max atom move = 1.00462e-06 6.98312e-08 Iterations, force evaluations = 18 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029068 | 0.029068 | 0.029068 | 0.0 | 70.90 Neigh | 0.0075438 | 0.0075438 | 0.0075438 | 0.0 | 18.40 Comm | 0.001462 | 0.001462 | 0.001462 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.002892 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 3199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3199 -330.50455 -330.50455 -114.4165 56.092421 -127.79037 -271.55155 -330.50455 0 3200 -330.50462 -330.50462 81.334823 175.15022 63.759381 5.0948718 -330.50462 0 3209 -330.50518 -330.50518 20.722916 27.608796 22.198821 12.361131 -330.50518 0 Loop time of 0.0330491 on 1 procs for 10 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.504549965 -330.505179327 -330.505179327 Force two-norm initial, final = 0.390582 0.0643163 Force max component initial, final = 0.336624 0.0342154 Final line search alpha, max atom move = 2.19031e-06 7.49423e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024561 | 0.024561 | 0.024561 | 0.0 | 74.32 Neigh | 0.0047538 | 0.0047538 | 0.0047538 | 0.0 | 14.38 Comm | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 3.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.03 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002563 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 3209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3209 -330.53109 -330.53109 -132.22664 57.071958 -179.36932 -274.38255 -330.53109 0 3229 -330.53299 -330.53299 -4.3307892 -38.794421 3.1931713 22.608882 -330.53299 0 Loop time of 0.0470061 on 1 procs for 20 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.531088874 -330.532987926 -330.532987926 Force two-norm initial, final = 0.435872 0.0656195 Force max component initial, final = 0.340087 0.0480684 Final line search alpha, max atom move = 2.17778e-06 1.04683e-07 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032216 | 0.032216 | 0.032216 | 0.0 | 68.53 Neigh | 0.0096779 | 0.0096779 | 0.0096779 | 0.0 | 20.59 Comm | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003346 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 3229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3229 -330.55479 -330.55479 -140.25477 5.6467675 -204.85771 -221.55337 -330.55479 0 3243 -330.55581 -330.55581 61.488977 127.88582 54.731133 1.8499777 -330.55581 0 Loop time of 0.0372701 on 1 procs for 14 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.554790621 -330.555808217 -330.555808217 Force two-norm initial, final = 0.391717 0.177728 Force max component initial, final = 0.274571 0.158454 Final line search alpha, max atom move = 2.40744e-07 3.8147e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028539 | 0.028539 | 0.028539 | 0.0 | 76.57 Neigh | 0.0046351 | 0.0046351 | 0.0046351 | 0.0 | 12.44 Comm | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.002839 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 3243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3243 -330.569 -330.569 -16.375936 229.61974 -140.0305 -138.71704 -330.569 0 3245 -330.56908 -330.56908 48.617758 49.025668 21.691699 75.135907 -330.56908 0 Loop time of 0.0224779 on 1 procs for 2 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.56899771 -330.569080786 -330.569080786 Force two-norm initial, final = 0.381426 0.133725 Force max component initial, final = 0.284512 0.0931084 Final line search alpha, max atom move = 4.10866e-07 3.82551e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018922 | 0.018922 | 0.018922 | 0.0 | 84.18 Neigh | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 4.28 Comm | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.15 Other | | 0.001927 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 3245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3245 -330.56818 -330.56818 64.593828 234.71594 -136.4594 95.524943 -330.56818 0 3254 -330.56875 -330.56875 69.862424 123.19841 59.271373 27.117485 -330.56875 0 Loop time of 0.026108 on 1 procs for 9 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.568177187 -330.568748328 -330.568748328 Force two-norm initial, final = 0.362206 0.178126 Force max component initial, final = 0.290808 0.152613 Final line search alpha, max atom move = 1.9972e-07 3.04799e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020192 | 0.020192 | 0.020192 | 0.0 | 77.34 Neigh | 0.0030723 | 0.0030723 | 0.0030723 | 0.0 | 11.77 Comm | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.002015 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 3254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3254 -330.54794 -330.54794 189.15863 388.08096 -64.88697 244.2819 -330.54794 0 3263 -330.54868 -330.54868 38.343642 98.333769 20.951661 -4.2545057 -330.54868 0 Loop time of 0.0280521 on 1 procs for 9 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.547935783 -330.548675306 -330.548675306 Force two-norm initial, final = 0.584357 0.128056 Force max component initial, final = 0.480821 0.121821 Final line search alpha, max atom move = 5.82799e-07 7.09969e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021129 | 0.021129 | 0.021129 | 0.0 | 75.32 Neigh | 0.0039017 | 0.0039017 | 0.0039017 | 0.0 | 13.91 Comm | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.14 Other | | 0.002017 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3263 -330.50551 -330.50551 238.78457 371.21164 -62.625931 407.76799 -330.50551 0 3279 -330.50712 -330.50712 13.930418 10.630789 12.265608 18.894858 -330.50712 0 Loop time of 0.032058 on 1 procs for 16 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.505508272 -330.507121536 -330.507121536 Force two-norm initial, final = 0.703181 0.0390913 Force max component initial, final = 0.505286 0.0234136 Final line search alpha, max atom move = 4.9017e-06 1.14767e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021806 | 0.021806 | 0.021806 | 0.0 | 68.02 Neigh | 0.0071511 | 0.0071511 | 0.0071511 | 0.0 | 22.31 Comm | 0.001123 | 0.001123 | 0.001123 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.00195 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 3279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3279 -330.44142 -330.44142 267.37788 233.27968 -40.054873 608.90883 -330.44142 0 3300 -330.44553 -330.44553 -37.477233 74.233472 -61.19924 -125.46593 -330.44553 0 3302 -330.44556 -330.44556 54.791952 96.876101 37.475294 30.024461 -330.44556 0 Loop time of 0.0468628 on 1 procs for 23 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.441423661 -330.445557092 -330.445557092 Force two-norm initial, final = 0.843087 0.137193 Force max component initial, final = 0.754696 0.120099 Final line search alpha, max atom move = 4.82509e-07 5.79486e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030758 | 0.030758 | 0.030758 | 0.0 | 65.63 Neigh | 0.011175 | 0.011175 | 0.011175 | 0.0 | 23.85 Comm | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 3.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.003129 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3302 -330.36199 -330.36199 334.70948 233.48048 12.962642 757.68532 -330.36199 0 3319 -330.36773 -330.36773 61.440417 41.293504 23.552406 119.47534 -330.36773 0 Loop time of 0.0324018 on 1 procs for 17 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.361991922 -330.367731839 -330.367731839 Force two-norm initial, final = 1.02272 0.166023 Force max component initial, final = 0.939287 0.148094 Final line search alpha, max atom move = 3.38062e-07 5.00648e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02365 | 0.02365 | 0.02365 | 0.0 | 72.99 Neigh | 0.0054932 | 0.0054932 | 0.0054932 | 0.0 | 16.95 Comm | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002159 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3319 -330.27185 -330.27185 349.79511 86.088509 22.091215 941.2056 -330.27185 0 3358 -330.28124 -330.28124 44.610005 49.96916 44.378508 39.482348 -330.28124 0 Loop time of 0.0721412 on 1 procs for 39 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.271853567 -330.281242925 -330.281242925 Force two-norm initial, final = 1.20873 0.115402 Force max component initial, final = 1.16712 0.0619954 Final line search alpha, max atom move = 8.26333e-07 5.12288e-08 Iterations, force evaluations = 39 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046202 | 0.046202 | 0.046202 | 0.0 | 64.04 Neigh | 0.01846 | 0.01846 | 0.01846 | 0.0 | 25.59 Comm | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.09 Other | | 0.004701 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 42 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 : 3358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3358 -330.1805 -330.1805 328.83924 17.748312 62.181734 906.58768 -330.1805 0 3367 -330.18689 -330.18689 57.207852 48.852836 47.13776 75.632959 -330.18689 0 Loop time of 0.0318389 on 1 procs for 9 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.1805012 -330.186887321 -330.186887321 Force two-norm initial, final = 1.17727 0.165624 Force max component initial, final = 1.12453 0.0937884 Final line search alpha, max atom move = 2.19551e-07 2.05913e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022924 | 0.022924 | 0.022924 | 0.0 | 72.00 Neigh | 0.0055857 | 0.0055857 | 0.0055857 | 0.0 | 17.54 Comm | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002265 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 11 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 : 3367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3367 -330.08367 -330.08367 335.97087 -35.441697 77.0233 966.331 -330.08367 0 3400 -330.098 -330.098 -10.87289 -141.50983 -186.9195 295.81066 -330.098 0 3466 -330.10141 -330.10141 38.646555 7.3754085 25.902244 82.662014 -330.10141 0 Loop time of 0.145552 on 1 procs for 99 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.083670306 -330.101412113 -330.101412113 Force two-norm initial, final = 1.24992 0.109731 Force max component initial, final = 1.199 0.102551 Final line search alpha, max atom move = 1.02335e-06 1.04946e-07 Iterations, force evaluations = 99 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095122 | 0.095122 | 0.095122 | 0.0 | 65.35 Neigh | 0.034922 | 0.034922 | 0.034922 | 0.0 | 23.99 Comm | 0.0055099 | 0.0055099 | 0.0055099 | 0.0 | 3.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.08 Other | | 0.009857 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 79 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3466 -330.01043 -330.01043 307.34289 -69.528333 64.413573 927.14342 -330.01043 0 3488 -330.01641 -330.01641 35.835121 -9.1776425 43.960565 72.722442 -330.01641 0 Loop time of 0.044795 on 1 procs for 22 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.010434414 -330.016414595 -330.016414595 Force two-norm initial, final = 1.19128 0.113894 Force max component initial, final = 1.15076 0.0902393 Final line search alpha, max atom move = 8.45463e-07 7.62939e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028836 | 0.028836 | 0.028836 | 0.0 | 64.37 Neigh | 0.011472 | 0.011472 | 0.011472 | 0.0 | 25.61 Comm | 0.0016923 | 0.0016923 | 0.0016923 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.002753 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 31 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 : 3488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3488 -329.93482 -329.93482 305.80531 -51.124003 83.547217 884.9927 -329.93482 0 3500 -329.94034 -329.94034 -215.22965 -560.8187 137.82662 -222.69686 -329.94034 0 3597 -329.94518 -329.94518 3.2653873 -3.9117668 -3.468567 17.176496 -329.94518 0 Loop time of 0.171265 on 1 procs for 109 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.934817392 -329.945184774 -329.945184774 Force two-norm initial, final = 1.13672 0.0441109 Force max component initial, final = 1.09882 0.0213238 Final line search alpha, max atom move = 3.57787e-06 7.62939e-08 Iterations, force evaluations = 109 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10891 | 0.10891 | 0.10891 | 0.0 | 63.59 Neigh | 0.044542 | 0.044542 | 0.044542 | 0.0 | 26.01 Comm | 0.0066004 | 0.0066004 | 0.0066004 | 0.0 | 3.85 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.08 Other | | 0.01105 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3597 -329.88175 -329.88175 254.99037 -3.6360589 33.376685 735.23048 -329.88175 0 3600 -329.88211 -329.88211 206.54951 178.60251 176.99338 264.05263 -329.88211 0 3612 -329.88557 -329.88557 43.221311 16.263327 42.4954 70.905206 -329.88557 0 Loop time of 0.037832 on 1 procs for 15 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.881745326 -329.885572789 -329.885572789 Force two-norm initial, final = 0.944822 0.13842 Force max component initial, final = 0.913243 0.0880607 Final line search alpha, max atom move = 4.3319e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026384 | 0.026384 | 0.026384 | 0.0 | 69.74 Neigh | 0.0075123 | 0.0075123 | 0.0075123 | 0.0 | 19.86 Comm | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 3.58 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.03 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002536 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 19 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 : 3612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3612 -329.83724 -329.83724 253.34003 16.198981 71.402195 672.41891 -329.83724 0 3697 -329.84116 -329.84116 47.097096 60.058295 23.843177 57.389816 -329.84116 0 Loop time of 0.178739 on 1 procs for 85 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.8372364 -329.841157158 -329.841157158 Force two-norm initial, final = 0.852436 0.112918 Force max component initial, final = 0.835492 0.074654 Final line search alpha, max atom move = 5.10984e-07 3.8147e-08 Iterations, force evaluations = 85 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11844 | 0.11844 | 0.11844 | 0.0 | 66.26 Neigh | 0.041189 | 0.041189 | 0.041189 | 0.0 | 23.04 Comm | 0.0067275 | 0.0067275 | 0.0067275 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.09 Other | | 0.01223 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3697 -329.80652 -329.80652 201.28148 41.062821 42.044376 520.73726 -329.80652 0 3700 -329.80665 -329.80665 92.080025 90.328531 90.608738 95.302805 -329.80665 0 3711 -329.80787 -329.80787 17.968563 -17.397669 29.61467 41.688688 -329.80787 0 Loop time of 0.0585108 on 1 procs for 14 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.806515891 -329.807873568 -329.807873568 Force two-norm initial, final = 0.663324 0.0751123 Force max component initial, final = 0.647207 0.0518079 Final line search alpha, max atom move = 1.47263e-06 7.62939e-08 Iterations, force evaluations = 14 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043065 | 0.043065 | 0.043065 | 0.0 | 73.60 Neigh | 0.010556 | 0.010556 | 0.010556 | 0.0 | 18.04 Comm | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 2.86 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.003155 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3711 -329.78333 -329.78333 120.8944 -52.389854 37.685692 377.38737 -329.78333 0 3764 -329.78604 -329.78604 2.3841584 6.4971612 -2.2583044 2.9136184 -329.78604 0 Loop time of 0.17036 on 1 procs for 53 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.7833285 -329.786042789 -329.786042789 Force two-norm initial, final = 0.492167 0.0209746 Force max component initial, final = 0.469147 0.00807901 Final line search alpha, max atom move = 1.52588e-05 1.23276e-07 Iterations, force evaluations = 53 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08404 | 0.08404 | 0.08404 | 0.0 | 49.33 Neigh | 0.049409 | 0.049409 | 0.049409 | 0.0 | 29.00 Comm | 0.0030496 | 0.0030496 | 0.0030496 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.04 Other | | 0.03379 | | | 19.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3764 -329.77129 -329.77129 56.193434 -31.971933 -2.8434409 203.39568 -329.77129 0 3775 -329.77157 -329.77157 14.987911 31.900223 24.527274 -11.463765 -329.77157 0 Loop time of 0.0358529 on 1 procs for 11 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.771291263 -329.771574609 -329.771574609 Force two-norm initial, final = 0.263974 0.0572555 Force max component initial, final = 0.252893 0.039669 Final line search alpha, max atom move = 3.4769e-06 1.37925e-07 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024054 | 0.024054 | 0.024054 | 0.0 | 67.09 Neigh | 0.0079837 | 0.0079837 | 0.0079837 | 0.0 | 22.27 Comm | 0.001298 | 0.001298 | 0.001298 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002486 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 18 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 : 3775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3775 -329.7642 -329.7642 38.213675 7.4930906 20.928337 86.219598 -329.7642 0 3776 -329.7642 -329.7642 38.213675 7.4930906 20.928337 86.219598 -329.7642 0 Loop time of 0.0190442 on 1 procs for 1 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.764204011 -329.764204011 -329.764204011 Force two-norm initial, final = 0.116953 0.116953 Force max component initial, final = 0.107208 0.107208 Final line search alpha, max atom move = 7.11642e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015853 | 0.015853 | 0.015853 | 0.0 | 83.25 Neigh | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 5.20 Comm | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001609 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3776 -329.76365 -329.76365 39.620048 8.2039497 17.642035 93.01416 -329.76365 0 3779 -329.76365 -329.76365 18.868145 21.611337 22.384277 12.608821 -329.76365 0 Loop time of 0.0252912 on 1 procs for 3 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.763652116 -329.763653159 -329.763653159 Force two-norm initial, final = 0.124519 0.0569614 Force max component initial, final = 0.115657 0.0278345 Final line search alpha, max atom move = 1.93064e-06 5.37383e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019166 | 0.019166 | 0.019166 | 0.0 | 75.78 Neigh | 0.003159 | 0.003159 | 0.003159 | 0.0 | 12.49 Comm | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.00209 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3779 -329.76986 -329.76986 -0.14012984 48.537607 20.034411 -68.992407 -329.76986 0 3786 -329.76997 -329.76997 -5.0079978 -3.4285539 -15.870162 4.2747223 -329.76997 0 Loop time of 0.024698 on 1 procs for 7 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.769857064 -329.76996651 -329.76996651 Force two-norm initial, final = 0.110628 0.0307039 Force max component initial, final = 0.0857893 0.0197333 Final line search alpha, max atom move = 1.31274e-05 2.59047e-07 Iterations, force evaluations = 7 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019899 | 0.019899 | 0.019899 | 0.0 | 80.57 Neigh | 0.0018971 | 0.0018971 | 0.0018971 | 0.0 | 7.68 Comm | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002077 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 3786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3786 -329.78283 -329.78283 -50.179324 39.42952 -20.064891 -169.9026 -329.78283 0 3794 -329.78303 -329.78303 -2.0450019 -6.2309094 -42.678372 42.774276 -329.78303 0 Loop time of 0.036793 on 1 procs for 8 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.782827655 -329.78302949 -329.78302949 Force two-norm initial, final = 0.22399 0.0780414 Force max component initial, final = 0.211269 0.0531944 Final line search alpha, max atom move = 1.43425e-06 7.62939e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026267 | 0.026267 | 0.026267 | 0.0 | 71.39 Neigh | 0.0064127 | 0.0064127 | 0.0064127 | 0.0 | 17.43 Comm | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.00276 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3794 -329.80303 -329.80303 -84.226184 35.829 -53.014716 -235.49284 -329.80303 0 3800 -329.80358 -329.80358 203.25732 147.90456 333.47874 128.38867 -329.80358 0 3820 -329.80394 -329.80394 13.311082 13.98486 14.659816 11.28857 -329.80394 0 Loop time of 0.093369 on 1 procs for 26 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.803031186 -329.803937205 -329.803937205 Force two-norm initial, final = 0.316706 0.0352027 Force max component initial, final = 0.292809 0.0182263 Final line search alpha, max atom move = 5.85043e-06 1.06631e-07 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076249 | 0.076249 | 0.076249 | 0.0 | 81.66 Neigh | 0.011477 | 0.011477 | 0.011477 | 0.0 | 12.29 Comm | 0.002027 | 0.002027 | 0.002027 | 0.0 | 2.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.05 Other | | 0.003553 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 3820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3820 -329.83248 -329.83248 -117.10571 39.048625 -5.4082156 -384.95753 -329.83248 0 3860 -329.83404 -329.83404 5.5704062 -8.3200674 -1.9181038 26.94939 -329.83404 0 Loop time of 0.104315 on 1 procs for 40 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.832475691 -329.834042378 -329.834042378 Force two-norm initial, final = 0.494953 0.0409466 Force max component initial, final = 0.478583 0.0335078 Final line search alpha, max atom move = 5.97341e-06 2.00155e-07 Iterations, force evaluations = 40 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076313 | 0.076313 | 0.076313 | 0.0 | 73.16 Neigh | 0.02016 | 0.02016 | 0.02016 | 0.0 | 19.33 Comm | 0.0029387 | 0.0029387 | 0.0029387 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.06 Other | | 0.004837 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 51 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 : 3860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3860 -329.87255 -329.87255 -176.06563 -8.9901554 -32.705594 -486.50113 -329.87255 0 3870 -329.87436 -329.87436 38.278063 33.890559 35.500449 45.443183 -329.87436 0 Loop time of 0.0268381 on 1 procs for 10 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.872552776 -329.874362599 -329.874362599 Force two-norm initial, final = 0.626684 0.104881 Force max component initial, final = 0.604709 0.0564917 Final line search alpha, max atom move = 9.34966e-07 5.28178e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018559 | 0.018559 | 0.018559 | 0.0 | 69.15 Neigh | 0.0056865 | 0.0056865 | 0.0056865 | 0.0 | 21.19 Comm | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.15 Other | | 0.001604 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3870 -329.92174 -329.92174 -180.28978 13.781616 -2.6785958 -551.97237 -329.92174 0 3900 -329.92897 -329.92897 114.91568 238.22341 29.523668 76.99997 -329.92897 0 3922 -329.92973 -329.92973 -1.0025878 2.7466829 -18.308701 12.554254 -329.92973 0 Loop time of 0.0881941 on 1 procs for 52 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.921742434 -329.929733616 -329.929733616 Force two-norm initial, final = 0.724803 0.0384804 Force max component initial, final = 0.685902 0.022743 Final line search alpha, max atom move = 7.85237e-06 1.78586e-07 Iterations, force evaluations = 52 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057969 | 0.057969 | 0.057969 | 0.0 | 65.73 Neigh | 0.020813 | 0.020813 | 0.020813 | 0.0 | 23.60 Comm | 0.003355 | 0.003355 | 0.003355 | 0.0 | 3.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.08 Other | | 0.005962 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 3922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3922 -329.99216 -329.99216 -249.2656 2.3112481 -62.039528 -688.06853 -329.99216 0 3978 -329.99766 -329.99766 59.19882 79.764466 58.476518 39.355476 -329.99766 0 Loop time of 0.085921 on 1 procs for 56 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.992161515 -329.997661757 -329.997661757 Force two-norm initial, final = 0.886381 0.137511 Force max component initial, final = 0.854724 0.0990301 Final line search alpha, max atom move = 5.95357e-07 5.89583e-08 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058379 | 0.058379 | 0.058379 | 0.0 | 67.95 Neigh | 0.018289 | 0.018289 | 0.018289 | 0.0 | 21.29 Comm | 0.0031836 | 0.0031836 | 0.0031836 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.09 Other | | 0.00599 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3978 -330.06915 -330.06915 -191.92199 113.51503 14.270664 -703.55165 -330.06915 0 4000 -330.07538 -330.07538 55.404174 51.52072 28.024787 86.667016 -330.07538 0 4021 -330.07661 -330.07661 59.27077 57.693179 24.119239 95.999891 -330.07661 0 Loop time of 0.081989 on 1 procs for 43 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.069149942 -330.076606191 -330.076606191 Force two-norm initial, final = 0.921452 0.160396 Force max component initial, final = 0.873589 0.119231 Final line search alpha, max atom move = 2.73058e-07 3.2557e-08 Iterations, force evaluations = 43 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053048 | 0.053048 | 0.053048 | 0.0 | 64.70 Neigh | 0.019796 | 0.019796 | 0.019796 | 0.0 | 24.14 Comm | 0.003202 | 0.003202 | 0.003202 | 0.0 | 3.91 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.08 Other | | 0.005852 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4021 -330.1575 -330.1575 -202.38514 107.32233 -16.452676 -698.02506 -330.1575 0 4038 -330.16256 -330.16256 39.814745 63.223063 -11.802588 68.023758 -330.16256 0 Loop time of 0.0452991 on 1 procs for 17 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.157496808 -330.16256363 -330.16256363 Force two-norm initial, final = 0.913845 0.125847 Force max component initial, final = 0.866381 0.0844561 Final line search alpha, max atom move = 4.51678e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033007 | 0.033007 | 0.033007 | 0.0 | 72.86 Neigh | 0.0070884 | 0.0070884 | 0.0070884 | 0.0 | 15.65 Comm | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.10 Other | | 0.003631 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 4038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4038 -330.2423 -330.2423 -227.62901 75.490984 -43.945361 -714.43266 -330.2423 0 4062 -330.25038 -330.25038 35.45954 68.227693 22.367937 15.782989 -330.25038 0 Loop time of 0.046195 on 1 procs for 24 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.242297813 -330.25038183 -330.25038183 Force two-norm initial, final = 0.928531 0.11977 Force max component initial, final = 0.886457 0.0846021 Final line search alpha, max atom move = 4.50898e-07 3.8147e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032689 | 0.032689 | 0.032689 | 0.0 | 70.76 Neigh | 0.0085862 | 0.0085862 | 0.0085862 | 0.0 | 18.59 Comm | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.003262 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4062 -330.32737 -330.32737 -243.51451 14.094352 5.5314611 -750.16933 -330.32737 0 4100 -330.33938 -330.33938 -174.57868 171.37426 -487.52576 -207.58453 -330.33938 0 4147 -330.34474 -330.34474 28.556935 23.061425 11.71256 50.89682 -330.34474 0 Loop time of 0.126654 on 1 procs for 85 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.327367038 -330.344738609 -330.344738609 Force two-norm initial, final = 0.964456 0.0791946 Force max component initial, final = 0.93047 0.0631517 Final line search alpha, max atom move = 1.7123e-06 1.08134e-07 Iterations, force evaluations = 85 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08376 | 0.08376 | 0.08376 | 0.0 | 66.13 Neigh | 0.029124 | 0.029124 | 0.029124 | 0.0 | 22.99 Comm | 0.0047283 | 0.0047283 | 0.0047283 | 0.0 | 3.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.09 Other | | 0.008907 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 4147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4147 -330.41886 -330.41886 -264.88355 -116.40672 20.435606 -698.67955 -330.41886 0 4179 -330.42536 -330.42536 63.744641 94.331402 45.491567 51.410954 -330.42536 0 Loop time of 0.0628109 on 1 procs for 32 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.41885612 -330.425356344 -330.425356344 Force two-norm initial, final = 0.912679 0.148518 Force max component initial, final = 0.866261 0.116904 Final line search alpha, max atom move = 5.08427e-07 5.9437e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041372 | 0.041372 | 0.041372 | 0.0 | 65.87 Neigh | 0.014387 | 0.014387 | 0.014387 | 0.0 | 22.91 Comm | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.09 Other | | 0.004603 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4179 -330.48661 -330.48661 -214.53724 -129.12419 83.006554 -597.49409 -330.48661 0 4200 -330.49266 -330.49266 27.608541 -13.829244 -123.92087 220.57574 -330.49266 0 4262 -330.49685 -330.49685 42.502486 4.8060479 58.240961 64.46045 -330.49685 0 Loop time of 0.118143 on 1 procs for 83 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.486614266 -330.49684967 -330.49684967 Force two-norm initial, final = 0.796307 0.112249 Force max component initial, final = 0.740525 0.0799133 Final line search alpha, max atom move = 7.50506e-07 5.99754e-08 Iterations, force evaluations = 83 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078997 | 0.078997 | 0.078997 | 0.0 | 66.87 Neigh | 0.026551 | 0.026551 | 0.026551 | 0.0 | 22.47 Comm | 0.0044074 | 0.0044074 | 0.0044074 | 0.0 | 3.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.08 Other | | 0.008079 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 4262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4262 -330.54443 -330.54443 -200.33435 -285.60126 141.40513 -456.80691 -330.54443 0 4286 -330.54682 -330.54682 7.5262987 14.110751 7.60613 0.86201522 -330.54682 0 Loop time of 0.053221 on 1 procs for 24 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.544432191 -330.546822008 -330.546822008 Force two-norm initial, final = 0.709191 0.0327963 Force max component initial, final = 0.565982 0.0174828 Final line search alpha, max atom move = 8.72789e-06 1.52588e-07 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034693 | 0.034693 | 0.034693 | 0.0 | 65.19 Neigh | 0.012652 | 0.012652 | 0.012652 | 0.0 | 23.77 Comm | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003785 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4286 -330.5726 -330.5726 -149.90916 -280.38347 136.75691 -306.10092 -330.5726 0 4297 -330.57363 -330.57363 20.898962 15.914383 32.016633 14.765869 -330.57363 0 Loop time of 0.025192 on 1 procs for 11 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.572603092 -330.573628862 -330.573628862 Force two-norm initial, final = 0.554537 0.0673616 Force max component initial, final = 0.379174 0.0396412 Final line search alpha, max atom move = 1.96353e-06 7.78369e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019244 | 0.019244 | 0.019244 | 0.0 | 76.39 Neigh | 0.0027559 | 0.0027559 | 0.0027559 | 0.0 | 10.94 Comm | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 4.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.001964 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 4297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4297 -330.57817 -330.57817 -21.280197 -220.7469 213.61587 -56.709567 -330.57817 0 4299 -330.57829 -330.57829 66.678353 54.495368 68.466183 77.073507 -330.57829 0 Loop time of 0.0147638 on 1 procs for 2 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.578174213 -330.57829417 -330.57829417 Force two-norm initial, final = 0.390564 0.153972 Force max component initial, final = 0.273396 0.0954551 Final line search alpha, max atom move = 3.03562e-07 2.89766e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013105 | 0.013105 | 0.013105 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Other | | 0.001245 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4299 -330.56274 -330.56274 166.15117 94.246708 139.88676 264.32004 -330.56274 0 4300 -330.56275 -330.56275 88.406663 25.708121 66.403214 173.10865 -330.56275 0 4318 -330.56275 -330.56275 62.636457 5.1229953 42.998849 139.78753 -330.56275 0 Loop time of 0.0664651 on 1 procs for 19 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.562742148 -330.562749197 -330.562749197 Force two-norm initial, final = 0.392988 0.191014 Force max component initial, final = 0.327334 0.17312 Final line search alpha, max atom move = 2.2035e-07 3.8147e-08 Iterations, force evaluations = 19 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044454 | 0.044454 | 0.044454 | 0.0 | 66.88 Neigh | 0.014628 | 0.014628 | 0.014628 | 0.0 | 22.01 Comm | 0.0024877 | 0.0024877 | 0.0024877 | 0.0 | 3.74 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.08 Other | | 0.004828 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 4318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4318 -330.54555 -330.54555 143.45532 -142.30966 260.7925 311.88312 -330.54555 0 4330 -330.54619 -330.54619 56.603241 -11.809952 89.467218 92.152457 -330.54619 0 Loop time of 0.0353899 on 1 procs for 12 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.545547986 -330.546193045 -330.546193045 Force two-norm initial, final = 0.544209 0.16097 Force max component initial, final = 0.386274 0.114123 Final line search alpha, max atom move = 4.31224e-07 4.92127e-08 Iterations, force evaluations = 12 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027817 | 0.027817 | 0.027817 | 0.0 | 78.60 Neigh | 0.0033679 | 0.0033679 | 0.0033679 | 0.0 | 9.52 Comm | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002993 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3665 ave 3665 max 3665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 4330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4330 -330.51761 -330.51761 217.94154 -90.634248 323.1735 421.28538 -330.51761 0 4346 -330.51852 -330.51852 7.4302744 7.151535 17.46471 -2.3254216 -330.51852 0 Loop time of 0.0305741 on 1 procs for 16 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.517609632 -330.518523327 -330.518523327 Force two-norm initial, final = 0.675686 0.0331815 Force max component initial, final = 0.521816 0.021632 Final line search alpha, max atom move = 7.96455e-06 1.72289e-07 Iterations, force evaluations = 16 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021354 | 0.021354 | 0.021354 | 0.0 | 69.84 Neigh | 0.0061886 | 0.0061886 | 0.0061886 | 0.0 | 20.24 Comm | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.00196 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4346 -330.48414 -330.48414 206.84682 -44.450291 249.25991 415.73085 -330.48414 0 4372 -330.48623 -330.48623 43.92149 122.18989 -76.325037 85.899615 -330.48623 0 Loop time of 0.0552728 on 1 procs for 26 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.48414202 -330.486231041 -330.486231041 Force two-norm initial, final = 0.621465 0.208809 Force max component initial, final = 0.515043 0.151452 Final line search alpha, max atom move = 2.41667e-07 3.6601e-08 Iterations, force evaluations = 26 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037043 | 0.037043 | 0.037043 | 0.0 | 67.02 Neigh | 0.012232 | 0.012232 | 0.012232 | 0.0 | 22.13 Comm | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.07 Other | | 0.003908 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4372 -330.45232 -330.45232 240.95896 73.509262 131.12538 518.24223 -330.45232 0 4392 -330.45366 -330.45366 15.47178 49.534989 -19.335097 16.215448 -330.45366 0 Loop time of 0.0482011 on 1 procs for 20 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.452315098 -330.45365675 -330.45365675 Force two-norm initial, final = 0.680973 0.0755308 Force max component initial, final = 0.642151 0.0613988 Final line search alpha, max atom move = 1.2426e-06 7.62939e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031811 | 0.031811 | 0.031811 | 0.0 | 66.00 Neigh | 0.011017 | 0.011017 | 0.011017 | 0.0 | 22.86 Comm | 0.0017724 | 0.0017724 | 0.0017724 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.08 Other | | 0.003563 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 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 : 4392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4392 -330.42312 -330.42312 188.74892 -5.1225251 155.08486 416.28443 -330.42312 0 4400 -330.42411 -330.42411 15.44813 63.539891 -0.12646194 -17.069039 -330.42411 0 4419 -330.42509 -330.42509 6.3970761 -10.103995 4.8597914 24.435432 -330.42509 0 Loop time of 0.0581791 on 1 procs for 27 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.423122595 -330.425089884 -330.425089884 Force two-norm initial, final = 0.561967 0.0415118 Force max component initial, final = 0.515934 0.0302822 Final line search alpha, max atom move = 5.39777e-06 1.63456e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044492 | 0.044492 | 0.044492 | 0.0 | 76.47 Neigh | 0.0092313 | 0.0092313 | 0.0092313 | 0.0 | 15.87 Comm | 0.001569 | 0.001569 | 0.001569 | 0.0 | 2.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.05 Other | | 0.002839 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4419 -330.40167 -330.40167 142.49448 -58.806975 136.09586 350.19454 -330.40167 0 4429 -330.40229 -330.40229 9.9213236 39.24127 -3.3454834 -6.1318154 -330.40229 0 Loop time of 0.0399299 on 1 procs for 10 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.401674922 -330.402285185 -330.402285185 Force two-norm initial, final = 0.481309 0.0649305 Force max component initial, final = 0.434107 0.04866 Final line search alpha, max atom move = 1.5679e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032442 | 0.032442 | 0.032442 | 0.0 | 81.25 Neigh | 0.0046027 | 0.0046027 | 0.0046027 | 0.0 | 11.53 Comm | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 2.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.001921 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4429 -330.3874 -330.3874 107.284 7.4241738 81.889144 232.53869 -330.3874 0 4443 -330.38831 -330.38831 94.910125 59.459698 138.56826 86.702422 -330.38831 0 Loop time of 0.0766501 on 1 procs for 14 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.387399323 -330.388310986 -330.388310986 Force two-norm initial, final = 0.313975 0.218499 Force max component initial, final = 0.288299 0.171817 Final line search alpha, max atom move = 1.72597e-07 2.9655e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046163 | 0.046163 | 0.046163 | 0.0 | 60.23 Neigh | 0.0074759 | 0.0074759 | 0.0074759 | 0.0 | 9.75 Comm | 0.020364 | 0.020364 | 0.020364 | 0.0 | 26.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Other | | 0.002613 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 18 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 : 4443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4443 -330.3834 -330.3834 151.79641 55.404385 174.9773 225.00756 -330.3834 0 4458 -330.38395 -330.38395 16.363376 18.077313 19.300346 11.712468 -330.38395 0 Loop time of 0.0774701 on 1 procs for 15 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.383395412 -330.38394911 -330.38394911 Force two-norm initial, final = 0.36414 0.052372 Force max component initial, final = 0.278968 0.0239305 Final line search alpha, max atom move = 3.18815e-06 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049877 | 0.049877 | 0.049877 | 0.0 | 64.38 Neigh | 0.0092919 | 0.0092919 | 0.0092919 | 0.0 | 11.99 Comm | 0.014242 | 0.014242 | 0.014242 | 0.0 | 18.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.05 Other | | 0.004024 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 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 : 4458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4458 -330.38917 -330.38917 32.684272 44.318273 6.3808593 47.353684 -330.38917 0 4459 -330.38917 -330.38917 32.684272 44.318273 6.3808593 47.353684 -330.38917 0 Loop time of 0.0259311 on 1 procs for 1 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.38917257 -330.38917257 -330.38917257 Force two-norm initial, final = 0.0880047 0.0880047 Force max component initial, final = 0.0587178 0.0587178 Final line search alpha, max atom move = 1.29933e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022949 | 0.022949 | 0.022949 | 0.0 | 88.50 Neigh | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 3.26 Comm | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.001572 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4459 -330.40365 -330.40365 7.7105408 94.609332 -54.189821 -17.287889 -330.40365 0 4473 -330.40393 -330.40393 47.135493 97.574623 16.711735 27.12012 -330.40393 0 Loop time of 0.0611489 on 1 procs for 14 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.403654494 -330.403930639 -330.403930639 Force two-norm initial, final = 0.142285 0.131322 Force max component initial, final = 0.117314 0.120982 Final line search alpha, max atom move = 5.10585e-07 6.17715e-08 Iterations, force evaluations = 14 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049547 | 0.049547 | 0.049547 | 0.0 | 81.03 Neigh | 0.0085366 | 0.0085366 | 0.0085366 | 0.0 | 13.96 Comm | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.07 Other | | 0.002082 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4473 -330.42571 -330.42571 -19.843446 158.00443 -86.380206 -131.15456 -330.42571 0 4475 -330.42577 -330.42577 54.361269 55.466309 31.694896 75.9226 -330.42577 0 Loop time of 0.0431161 on 1 procs for 2 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.425708706 -330.425769035 -330.425769035 Force two-norm initial, final = 0.289361 0.149317 Force max component initial, final = 0.195915 0.0941473 Final line search alpha, max atom move = 3.23242e-07 3.04324e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02795 | 0.02795 | 0.02795 | 0.0 | 64.83 Neigh | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 1.70 Comm | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.04 Other | | 0.01383 | | | 32.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4475 -330.45179 -330.45179 -51.754767 108.85168 -105.68003 -158.43595 -330.45179 0 4491 -330.45371 -330.45371 21.344933 28.220611 13.626941 22.187247 -330.45371 0 Loop time of 0.0807328 on 1 procs for 16 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.451786537 -330.453713445 -330.453713445 Force two-norm initial, final = 0.322314 0.0547122 Force max component initial, final = 0.196435 0.0349826 Final line search alpha, max atom move = 3.70013e-06 1.2944e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053884 | 0.053884 | 0.053884 | 0.0 | 66.74 Neigh | 0.0062551 | 0.0062551 | 0.0062551 | 0.0 | 7.75 Comm | 0.0073314 | 0.0073314 | 0.0073314 | 0.0 | 9.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.06 Other | | 0.01321 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 4491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4491 -330.48284 -330.48284 -116.45389 73.490653 -156.63939 -266.21293 -330.48284 0 4500 -330.48363 -330.48363 7.7881046 60.22081 68.554052 -105.41055 -330.48363 0 4502 -330.48365 -330.48365 45.028095 28.561499 45.988896 60.533889 -330.48365 0 Loop time of 0.061003 on 1 procs for 11 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.482841503 -330.483654937 -330.483654937 Force two-norm initial, final = 0.408964 0.107914 Force max component initial, final = 0.330033 0.07505 Final line search alpha, max atom move = 1.00924e-06 7.57435e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04807 | 0.04807 | 0.04807 | 0.0 | 78.80 Neigh | 0.0072606 | 0.0072606 | 0.0072606 | 0.0 | 11.90 Comm | 0.003499 | 0.003499 | 0.003499 | 0.0 | 5.74 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Other | | 0.002127 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4502 -330.51173 -330.51173 -104.50017 64.695285 -141.33153 -236.86428 -330.51173 0 4514 -330.51313 -330.51313 27.207193 -46.088211 42.910883 84.798908 -330.51313 0 Loop time of 0.060468 on 1 procs for 12 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.511729647 -330.513125199 -330.513125199 Force two-norm initial, final = 0.373929 0.141476 Force max component initial, final = 0.2936 0.10512 Final line search alpha, max atom move = 5.2596e-07 5.52892e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043809 | 0.043809 | 0.043809 | 0.0 | 72.45 Neigh | 0.013106 | 0.013106 | 0.013106 | 0.0 | 21.67 Comm | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.05 Other | | 0.002466 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 4514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4514 -330.53761 -330.53761 -106.02462 5.9907049 -151.2792 -172.78538 -330.53761 0 4530 -330.53884 -330.53884 72.629135 34.73109 94.925916 88.230398 -330.53884 0 Loop time of 0.0910771 on 1 procs for 16 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.537607926 -330.538839405 -330.538839405 Force two-norm initial, final = 0.301227 0.176502 Force max component initial, final = 0.214144 0.117646 Final line search alpha, max atom move = 2.3895e-07 2.81114e-08 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039678 | 0.039678 | 0.039678 | 0.0 | 43.57 Neigh | 0.035358 | 0.035358 | 0.035358 | 0.0 | 38.82 Comm | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.04 Other | | 0.01458 | | | 16.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 4530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4530 -330.55549 -330.55549 -7.3296778 143.63492 -93.687644 -71.936312 -330.55549 0 4532 -330.55552 -330.55552 22.751299 19.765376 9.3021021 39.186419 -330.55552 0 Loop time of 0.0259349 on 1 procs for 2 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.555493889 -330.555517784 -330.555517784 Force two-norm initial, final = 0.234122 0.0691936 Force max component initial, final = 0.177984 0.0485608 Final line search alpha, max atom move = 1.84204e-06 8.9451e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023754 | 0.023754 | 0.023754 | 0.0 | 91.59 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 2.82 Comm | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.07 Other | | 0.00104 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 4532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4532 -330.55783 -330.55783 28.908638 201.93644 -149.36246 34.151933 -330.55783 0 4545 -330.55838 -330.55838 -26.026822 2.1521736 -34.129717 -46.102923 -330.55838 0 Loop time of 0.0596759 on 1 procs for 13 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.557833454 -330.558380867 -330.558380867 Force two-norm initial, final = 0.316857 0.0774594 Force max component initial, final = 0.250221 0.0571262 Final line search alpha, max atom move = 1.39744e-06 7.98303e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051666 | 0.051666 | 0.051666 | 0.0 | 86.58 Neigh | 0.003931 | 0.003931 | 0.003931 | 0.0 | 6.59 Comm | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.06 Other | | 0.002904 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4545 -330.54089 -330.54089 75.801885 250.63293 -161.87622 138.64894 -330.54089 0 4549 -330.54093 -330.54093 44.97881 54.722097 46.770475 33.443859 -330.54093 0 Loop time of 0.023777 on 1 procs for 4 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.540893977 -330.540928454 -330.540928454 Force two-norm initial, final = 0.417619 0.132327 Force max component initial, final = 0.310577 0.0677951 Final line search alpha, max atom move = 4.25498e-07 2.88467e-08 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02101 | 0.02101 | 0.02101 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.002092 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4549 -330.4993 -330.4993 229.53309 316.69291 -48.55567 420.46203 -330.4993 0 4571 -330.50281 -330.50281 14.271211 14.809294 13.516282 14.488057 -330.50281 0 Loop time of 0.0416601 on 1 procs for 22 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.499295499 -330.502813402 -330.502813402 Force two-norm initial, final = 0.694445 0.0382146 Force max component initial, final = 0.521042 0.0183523 Final line search alpha, max atom move = 4.85574e-06 8.9114e-08 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027792 | 0.027792 | 0.027792 | 0.0 | 66.71 Neigh | 0.0096905 | 0.0096905 | 0.0096905 | 0.0 | 23.26 Comm | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Other | | 0.002666 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 4571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4571 -330.44044 -330.44044 249.84116 225.02116 -44.94403 569.44636 -330.44044 0 4592 -330.44358 -330.44358 46.616876 66.158067 32.407562 41.284999 -330.44358 0 Loop time of 0.0531299 on 1 procs for 21 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.440440124 -330.44358406 -330.44358406 Force two-norm initial, final = 0.7874 0.112378 Force max component initial, final = 0.705811 0.0820157 Final line search alpha, max atom move = 7.38479e-07 6.05669e-08 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035256 | 0.035256 | 0.035256 | 0.0 | 66.36 Neigh | 0.012295 | 0.012295 | 0.012295 | 0.0 | 23.14 Comm | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003628 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4592 -330.36172 -330.36172 312.9776 195.85038 -0.29821112 743.38065 -330.36172 0 4600 -330.36656 -330.36656 -117.12421 142.74274 -88.727782 -405.3876 -330.36656 0 4605 -330.36748 -330.36748 63.577298 85.68307 45.294192 59.754633 -330.36748 0 Loop time of 0.0309091 on 1 procs for 13 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.361719672 -330.367480485 -330.367480485 Force two-norm initial, final = 0.994404 0.163917 Force max component initial, final = 0.921581 0.106259 Final line search alpha, max atom move = 3.09021e-07 3.28361e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021637 | 0.021637 | 0.021637 | 0.0 | 70.00 Neigh | 0.0062258 | 0.0062258 | 0.0062258 | 0.0 | 20.14 Comm | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 3.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.001952 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 4605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4605 -330.27158 -330.27158 342.56308 125.37075 35.715894 866.60258 -330.27158 0 4661 -330.28331 -330.28331 -39.999466 -5.3473461 -61.099827 -53.551224 -330.28331 0 Loop time of 0.114826 on 1 procs for 56 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.271584872 -330.283305593 -330.283305593 Force two-norm initial, final = 1.14201 0.121853 Force max component initial, final = 1.07461 0.0757911 Final line search alpha, max atom move = 5.04809e-07 3.826e-08 Iterations, force evaluations = 56 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072661 | 0.072661 | 0.072661 | 0.0 | 63.28 Neigh | 0.030123 | 0.030123 | 0.030123 | 0.0 | 26.23 Comm | 0.0042582 | 0.0042582 | 0.0042582 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.08 Other | | 0.007693 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 60 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4661 -330.18565 -330.18565 230.64561 -40.831556 -47.618013 780.38641 -330.18565 0 4679 -330.19156 -330.19156 66.722567 50.103041 92.890027 57.174633 -330.19156 0 Loop time of 0.051343 on 1 procs for 18 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.185649944 -330.191557198 -330.191557198 Force two-norm initial, final = 1.00893 0.172578 Force max component initial, final = 0.968073 0.115265 Final line search alpha, max atom move = 3.01142e-07 3.47112e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033259 | 0.033259 | 0.033259 | 0.0 | 64.78 Neigh | 0.012759 | 0.012759 | 0.012759 | 0.0 | 24.85 Comm | 0.0018735 | 0.0018735 | 0.0018735 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003408 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 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 : 4679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4679 -330.09425 -330.09425 332.17976 -30.691073 122.3678 904.86256 -330.09425 0 4700 -330.10162 -330.10162 77.206222 110.92636 52.04338 68.648927 -330.10162 0 4713 -330.10283 -330.10283 30.707827 67.844542 53.036668 -28.757728 -330.10283 0 Loop time of 0.0684009 on 1 procs for 34 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.094253372 -330.10283293 -330.10283293 Force two-norm initial, final = 1.16419 0.125399 Force max component initial, final = 1.12272 0.0842357 Final line search alpha, max atom move = 4.74658e-07 3.99832e-08 Iterations, force evaluations = 34 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043112 | 0.043112 | 0.043112 | 0.0 | 63.03 Neigh | 0.018611 | 0.018611 | 0.018611 | 0.0 | 27.21 Comm | 0.0025618 | 0.0025618 | 0.0025618 | 0.0 | 3.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.07 Other | | 0.004049 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 42 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 : 4713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4713 -330.01023 -330.01023 296.83836 -14.360232 91.609076 813.26623 -330.01023 0 4800 -330.02194 -330.02194 134.98873 183.12099 204.94273 16.902458 -330.02194 0 4805 -330.02202 -330.02202 5.422282 9.753119 9.4788116 -2.9650848 -330.02202 0 Loop time of 0.143375 on 1 procs for 92 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.010230679 -330.022018832 -330.022018832 Force two-norm initial, final = 1.0573 0.0266464 Force max component initial, final = 1.00941 0.0121121 Final line search alpha, max atom move = 1.31843e-05 1.5969e-07 Iterations, force evaluations = 92 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089626 | 0.089626 | 0.089626 | 0.0 | 62.51 Neigh | 0.038886 | 0.038886 | 0.038886 | 0.0 | 27.12 Comm | 0.0055056 | 0.0055056 | 0.0055056 | 0.0 | 3.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.08 Other | | 0.009223 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 93 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 : 4805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4805 -329.94215 -329.94215 270.60008 -29.983181 51.060935 790.72249 -329.94215 0 4877 -329.94919 -329.94919 3.1286659 -10.963017 -0.50244778 20.851463 -329.94919 0 Loop time of 0.211471 on 1 procs for 72 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.942154509 -329.949194257 -329.949194257 Force two-norm initial, final = 1.01933 0.0501051 Force max component initial, final = 0.981783 0.0258862 Final line search alpha, max atom move = 2.94728e-06 7.62939e-08 Iterations, force evaluations = 72 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14777 | 0.14777 | 0.14777 | 0.0 | 69.88 Neigh | 0.052117 | 0.052117 | 0.052117 | 0.0 | 24.64 Comm | 0.0040519 | 0.0040519 | 0.0040519 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.05 Other | | 0.007428 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 61 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 : 4877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4877 -329.88436 -329.88436 253.46871 -15.126624 38.833777 736.69898 -329.88436 0 4900 -329.88857 -329.88857 -15.172688 -25.379732 5.4797887 -25.61812 -329.88857 0 4930 -329.89071 -329.89071 72.335712 94.946267 41.651323 80.409548 -329.89071 0 Loop time of 0.192414 on 1 procs for 53 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.884359438 -329.89070776 -329.89070776 Force two-norm initial, final = 0.941814 0.169 Force max component initial, final = 0.915037 0.117984 Final line search alpha, max atom move = 3.23325e-07 3.8147e-08 Iterations, force evaluations = 53 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11497 | 0.11497 | 0.11497 | 0.0 | 59.75 Neigh | 0.067 | 0.067 | 0.067 | 0.0 | 34.82 Comm | 0.0035655 | 0.0035655 | 0.0035655 | 0.0 | 1.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Other | | 0.006779 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 46 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 : 4930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4930 -329.84248 -329.84248 280.55564 93.788651 73.129847 674.74842 -329.84248 0 4951 -329.84522 -329.84522 31.799095 23.902107 25.816809 45.67837 -329.84522 0 Loop time of 0.046941 on 1 procs for 21 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.842475011 -329.845220412 -329.845220412 Force two-norm initial, final = 0.873539 0.0818138 Force max component initial, final = 0.838328 0.0567469 Final line search alpha, max atom move = 9.58409e-07 5.43868e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030894 | 0.030894 | 0.030894 | 0.0 | 65.82 Neigh | 0.011346 | 0.011346 | 0.011346 | 0.0 | 24.17 Comm | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.06 Other | | 0.002997 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 26 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 : 4951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4951 -329.80961 -329.80961 187.44213 4.3518305 46.453653 511.52092 -329.80961 0 5000 -329.81291 -329.81291 7.1922185 13.900166 0.12808666 7.548403 -329.81291 0 5022 -329.81418 -329.81418 8.354186 19.272523 -21.967618 27.757653 -329.81418 0 Loop time of 0.110299 on 1 procs for 71 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.809608792 -329.814177067 -329.814177067 Force two-norm initial, final = 0.652308 0.0651279 Force max component initial, final = 0.635734 0.0344966 Final line search alpha, max atom move = 1.60696e-06 5.54344e-08 Iterations, force evaluations = 71 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072421 | 0.072421 | 0.072421 | 0.0 | 65.66 Neigh | 0.026652 | 0.026652 | 0.026652 | 0.0 | 24.16 Comm | 0.0039539 | 0.0039539 | 0.0039539 | 0.0 | 3.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.06 Other | | 0.007179 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 58 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 : 5022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5022 -329.7905 -329.7905 108.7019 -13.503943 -12.245578 351.85523 -329.7905 0 5037 -329.7914 -329.7914 16.771808 11.796415 11.595133 26.923875 -329.7914 0 Loop time of 0.0399029 on 1 procs for 15 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.790498498 -329.791402262 -329.791402262 Force two-norm initial, final = 0.450887 0.0492941 Force max component initial, final = 0.437404 0.0334669 Final line search alpha, max atom move = 3.29297e-06 1.10206e-07 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026328 | 0.026328 | 0.026328 | 0.0 | 65.98 Neigh | 0.0095963 | 0.0095963 | 0.0095963 | 0.0 | 24.05 Comm | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002537 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 22 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 : 5037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5037 -329.77664 -329.77664 73.200384 -22.309304 13.320918 228.58954 -329.77664 0 5056 -329.77714 -329.77714 58.756249 40.527577 80.552526 55.188644 -329.77714 0 Loop time of 0.0492241 on 1 procs for 19 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.776635457 -329.777140709 -329.777140709 Force two-norm initial, final = 0.292163 0.132229 Force max component initial, final = 0.284207 0.100161 Final line search alpha, max atom move = 5.09899e-07 5.10718e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034534 | 0.034534 | 0.034534 | 0.0 | 70.16 Neigh | 0.0093613 | 0.0093613 | 0.0093613 | 0.0 | 19.02 Comm | 0.001698 | 0.001698 | 0.001698 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.003586 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5056 -329.76997 -329.76997 83.517755 19.93772 78.559421 152.05613 -329.76997 0 5057 -329.76997 -329.76997 83.517755 19.93772 78.559421 152.05613 -329.76997 0 Loop time of 0.0165248 on 1 procs for 1 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.76997054 -329.76997054 -329.76997054 Force two-norm initial, final = 0.21667 0.21667 Force max component initial, final = 0.189059 0.189059 Final line search alpha, max atom move = 2.01772e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013682 | 0.013682 | 0.013682 | 0.0 | 82.80 Neigh | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 6.46 Comm | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001292 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 5057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5057 -329.76968 -329.76968 84.374425 21.878353 75.606977 155.63795 -329.76968 0 5058 -329.76968 -329.76968 84.374425 21.878353 75.606977 155.63795 -329.76968 0 Loop time of 0.014158 on 1 procs for 1 steps with 116 atoms 113.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.769676318 -329.769676318 -329.769676318 Force two-norm initial, final = 0.219427 0.219427 Force max component initial, final = 0.193513 0.193513 Final line search alpha, max atom move = 1.97129e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011994 | 0.011994 | 0.011994 | 0.0 | 84.72 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 4.95 Comm | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.08 Other | | 0.001053 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5058 -329.7762 -329.7762 62.09443 46.848733 72.012187 67.422371 -329.7762 0 5059 -329.7762 -329.7762 62.09443 46.848733 72.012187 67.422371 -329.7762 0 Loop time of 0.0166399 on 1 procs for 1 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.776204045 -329.776204045 -329.776204045 Force two-norm initial, final = 0.136628 0.136628 Force max component initial, final = 0.0895366 0.0895366 Final line search alpha, max atom move = 4.26049e-07 3.8147e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014061 | 0.014061 | 0.014061 | 0.0 | 84.50 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 4.58 Comm | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001294 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5059 -329.78955 -329.78955 11.921565 85.750962 65.546334 -115.5326 -329.78955 0 5067 -329.78975 -329.78975 7.7353667 -7.3549744 -1.5293348 32.090409 -329.78975 0 Loop time of 0.024853 on 1 procs for 8 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.789547988 -329.789753151 -329.789753151 Force two-norm initial, final = 0.203072 0.0455393 Force max component initial, final = 0.143648 0.0399047 Final line search alpha, max atom move = 3.9303e-06 1.56837e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017783 | 0.017783 | 0.017783 | 0.0 | 71.55 Neigh | 0.0046082 | 0.0046082 | 0.0046082 | 0.0 | 18.54 Comm | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.001601 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5067 -329.81042 -329.81042 -79.010981 31.461476 -14.432949 -254.06147 -329.81042 0 5089 -329.81123 -329.81123 9.1575202 -13.975355 -3.9214174 45.369333 -329.81123 0 Loop time of 0.044883 on 1 procs for 22 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.810421737 -329.811227107 -329.811227107 Force two-norm initial, final = 0.330568 0.0623028 Force max component initial, final = 0.315882 0.0564136 Final line search alpha, max atom move = 2.97059e-06 1.67582e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02972 | 0.02972 | 0.02972 | 0.0 | 66.22 Neigh | 0.010628 | 0.010628 | 0.010628 | 0.0 | 23.68 Comm | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.002849 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 26 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 : 5089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5089 -329.84058 -329.84058 -124.3191 9.5599568 -26.489786 -356.02748 -329.84058 0 5099 -329.84149 -329.84149 45.501686 49.781166 34.499588 52.224303 -329.84149 0 Loop time of 0.0333519 on 1 procs for 10 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.840582519 -329.841489288 -329.841489288 Force two-norm initial, final = 0.458873 0.110791 Force max component initial, final = 0.442599 0.0649289 Final line search alpha, max atom move = 7.67667e-07 4.98437e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023612 | 0.023612 | 0.023612 | 0.0 | 70.80 Neigh | 0.0062129 | 0.0062129 | 0.0062129 | 0.0 | 18.63 Comm | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.00233 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5099 -329.87908 -329.87908 -131.9712 48.532597 2.1343594 -446.58056 -329.87908 0 5100 -329.87921 -329.87921 149.35969 215.87916 192.31603 39.883879 -329.87921 0 5150 -329.88418 -329.88418 6.7997915 10.891469 -6.5233317 16.031238 -329.88418 0 Loop time of 0.0970829 on 1 procs for 51 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.879077687 -329.88417566 -329.88417566 Force two-norm initial, final = 0.589503 0.0400824 Force max component initial, final = 0.555056 0.0199269 Final line search alpha, max atom move = 7.65739e-06 1.52588e-07 Iterations, force evaluations = 51 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059211 | 0.059211 | 0.059211 | 0.0 | 60.99 Neigh | 0.027754 | 0.027754 | 0.027754 | 0.0 | 28.59 Comm | 0.0037496 | 0.0037496 | 0.0037496 | 0.0 | 3.86 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.07 Other | | 0.006284 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 60 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 : 5150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5150 -329.93453 -329.93453 -216.97403 -4.4175679 -48.16908 -598.33545 -329.93453 0 5169 -329.93852 -329.93852 12.189105 15.325198 -28.231253 49.473369 -329.93852 0 Loop time of 0.0429959 on 1 procs for 19 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.934532164 -329.938520396 -329.938520396 Force two-norm initial, final = 0.773926 0.0888067 Force max component initial, final = 0.743478 0.0614839 Final line search alpha, max atom move = 1.41535e-06 8.70215e-08 Iterations, force evaluations = 19 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029386 | 0.029386 | 0.029386 | 0.0 | 68.35 Neigh | 0.0093765 | 0.0093765 | 0.0093765 | 0.0 | 21.81 Comm | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Other | | 0.00263 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5169 -329.99967 -329.99967 -231.83208 14.039502 -74.77125 -634.76448 -329.99967 0 5200 -330.00708 -330.00708 -70.843096 17.237534 -160.04715 -69.719673 -330.00708 0 5230 -330.0083 -330.0083 6.8883517 8.0229277 -22.887349 35.529477 -330.0083 0 Loop time of 0.10893 on 1 procs for 61 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.999670648 -330.008298168 -330.008298168 Force two-norm initial, final = 0.826416 0.0654579 Force max component initial, final = 0.788476 0.0441388 Final line search alpha, max atom move = 1.7285e-06 7.62939e-08 Iterations, force evaluations = 61 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071452 | 0.071452 | 0.071452 | 0.0 | 65.59 Neigh | 0.025588 | 0.025588 | 0.025588 | 0.0 | 23.49 Comm | 0.0040188 | 0.0040188 | 0.0040188 | 0.0 | 3.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.08 Other | | 0.007762 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5230 -330.0809 -330.0809 -243.20868 46.173586 -69.137084 -706.66253 -330.0809 0 5279 -330.08821 -330.08821 30.178021 28.355529 24.194625 37.983908 -330.08821 0 Loop time of 0.077862 on 1 procs for 49 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.080903156 -330.088208039 -330.088208039 Force two-norm initial, final = 0.914488 0.078952 Force max component initial, final = 0.877447 0.0471719 Final line search alpha, max atom move = 1.12603e-06 5.31172e-08 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054123 | 0.054123 | 0.054123 | 0.0 | 69.51 Neigh | 0.015169 | 0.015169 | 0.015169 | 0.0 | 19.48 Comm | 0.00278 | 0.00278 | 0.00278 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005727 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5279 -330.16795 -330.16795 -225.21887 78.35985 -15.694626 -738.32183 -330.16795 0 5295 -330.173 -330.173 21.160532 63.221132 19.396412 -19.135947 -330.173 0 Loop time of 0.037946 on 1 procs for 16 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.167948795 -330.173001481 -330.173001481 Force two-norm initial, final = 0.952319 0.102264 Force max component initial, final = 0.916387 0.0784242 Final line search alpha, max atom move = 8.99796e-07 7.05658e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026612 | 0.026612 | 0.026612 | 0.0 | 70.13 Neigh | 0.0072675 | 0.0072675 | 0.0072675 | 0.0 | 19.15 Comm | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002655 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 5295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5295 -330.2519 -330.2519 -239.90455 75.746723 -9.2665327 -786.19384 -330.2519 0 5300 -330.25537 -330.25537 -314.16254 -421.53585 483.36531 -1004.3171 -330.25537 0 5336 -330.26138 -330.26138 51.375646 71.038845 39.3335 43.754594 -330.26138 0 Loop time of 0.0643439 on 1 procs for 41 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.251901814 -330.261384785 -330.261384785 Force two-norm initial, final = 1.01021 0.128892 Force max component initial, final = 0.975483 0.088082 Final line search alpha, max atom move = 7.03969e-07 6.20069e-08 Iterations, force evaluations = 41 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04668 | 0.04668 | 0.04668 | 0.0 | 72.55 Neigh | 0.010772 | 0.010772 | 0.010772 | 0.0 | 16.74 Comm | 0.0021772 | 0.0021772 | 0.0021772 | 0.0 | 3.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.08 Other | | 0.004647 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 5336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5336 -330.33715 -330.33715 -219.3206 16.685004 29.326815 -703.97361 -330.33715 0 5370 -330.34703 -330.34703 35.514012 76.205862 0.97334151 29.362832 -330.34703 0 Loop time of 0.108572 on 1 procs for 34 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.337145938 -330.347033332 -330.347033332 Force two-norm initial, final = 0.915542 0.116052 Force max component initial, final = 0.87313 0.0944658 Final line search alpha, max atom move = 8.07636e-07 7.62939e-08 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064907 | 0.064907 | 0.064907 | 0.0 | 59.78 Neigh | 0.02433 | 0.02433 | 0.02433 | 0.0 | 22.41 Comm | 0.0022943 | 0.0022943 | 0.0022943 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.05 Other | | 0.01698 | | | 15.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5370 -330.4158 -330.4158 -238.15387 -60.767898 15.136036 -668.82975 -330.4158 0 5400 -330.42503 -330.42503 48.422552 62.989623 99.80688 -17.528846 -330.42503 0 5460 -330.43091 -330.43091 45.979073 1.9060176 39.320031 96.711169 -330.43091 0 Loop time of 0.160758 on 1 procs for 90 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.415804116 -330.430913741 -330.430913741 Force two-norm initial, final = 0.865986 0.134662 Force max component initial, final = 0.829261 0.119949 Final line search alpha, max atom move = 3.40593e-07 4.08539e-08 Iterations, force evaluations = 90 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094854 | 0.094854 | 0.094854 | 0.0 | 59.00 Neigh | 0.04859 | 0.04859 | 0.04859 | 0.0 | 30.23 Comm | 0.0065162 | 0.0065162 | 0.0065162 | 0.0 | 4.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.08 Other | | 0.01065 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5460 -330.48937 -330.48937 -217.16716 -217.32692 86.664505 -520.83906 -330.48937 0 5470 -330.49245 -330.49245 90.147185 95.013897 135.79186 39.635797 -330.49245 0 Loop time of 0.032726 on 1 procs for 10 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.489368883 -330.492445451 -330.492445451 Force two-norm initial, final = 0.740866 0.229939 Force max component initial, final = 0.645534 0.168219 Final line search alpha, max atom move = 1.30247e-07 2.19101e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024674 | 0.024674 | 0.024674 | 0.0 | 75.40 Neigh | 0.0044277 | 0.0044277 | 0.0044277 | 0.0 | 13.53 Comm | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002513 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 5470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5470 -330.53087 -330.53087 -119.23433 -168.52465 215.38837 -404.56671 -330.53087 0 5500 -330.53825 -330.53825 162.82508 -50.041794 318.07881 220.43824 -330.53825 0 5534 -330.53997 -330.53997 12.240748 8.647419 14.25528 13.819546 -330.53997 0 Loop time of 0.101624 on 1 procs for 64 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.530865424 -330.539973719 -330.539973719 Force two-norm initial, final = 0.642121 0.0442195 Force max component initial, final = 0.501264 0.0176539 Final line search alpha, max atom move = 4.32165e-06 7.62939e-08 Iterations, force evaluations = 64 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064742 | 0.064742 | 0.064742 | 0.0 | 63.71 Neigh | 0.026108 | 0.026108 | 0.026108 | 0.0 | 25.69 Comm | 0.0038633 | 0.0038633 | 0.0038633 | 0.0 | 3.80 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.09 Other | | 0.006806 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 5534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5534 -330.56052 -330.56052 -120.33238 -264.88922 148.31679 -244.42471 -330.56052 0 5544 -330.56133 -330.56133 -8.9529124 27.24221 -48.149073 -5.9518742 -330.56133 0 Loop time of 0.0282419 on 1 procs for 10 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.560518247 -330.56133006 -330.56133006 Force two-norm initial, final = 0.494937 0.080115 Force max component initial, final = 0.328143 0.0596182 Final line search alpha, max atom move = 1.27971e-06 7.62939e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021937 | 0.021937 | 0.021937 | 0.0 | 77.68 Neigh | 0.003098 | 0.003098 | 0.003098 | 0.0 | 10.97 Comm | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.12 Other | | 0.002277 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 5544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5544 -330.56104 -330.56104 -33.512148 -193.12586 130.57801 -37.988598 -330.56104 0 5546 -330.56111 -330.56111 84.501939 52.903355 114.91484 85.687627 -330.56111 0 Loop time of 0.014394 on 1 procs for 2 steps with 116 atoms 111.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.561039985 -330.561112142 -330.561112142 Force two-norm initial, final = 0.295726 0.194055 Force max component initial, final = 0.239215 0.142302 Final line search alpha, max atom move = 1.86827e-07 2.65858e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012814 | 0.012814 | 0.012814 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001186 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5546 -330.53996 -330.53996 211.03455 103.84913 194.44321 334.81131 -330.53996 0 5557 -330.54032 -330.54032 6.6534051 14.245857 3.0768057 2.637553 -330.54032 0 Loop time of 0.0342491 on 1 procs for 11 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.539959054 -330.540317331 -330.540317331 Force two-norm initial, final = 0.503197 0.0325104 Force max component initial, final = 0.414666 0.0176484 Final line search alpha, max atom move = 1.09723e-05 1.93642e-07 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025479 | 0.025479 | 0.025479 | 0.0 | 74.39 Neigh | 0.0048008 | 0.0048008 | 0.0048008 | 0.0 | 14.02 Comm | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.002784 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5557 -330.51833 -330.51833 94.934086 -125.15679 203.76201 206.19704 -330.51833 0 5561 -330.5184 -330.5184 31.062023 39.300892 35.120482 18.764695 -330.5184 0 Loop time of 0.0199921 on 1 procs for 4 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.518325511 -330.51840182 -330.51840182 Force two-norm initial, final = 0.397132 0.0966657 Force max component initial, final = 0.255427 0.0487008 Final line search alpha, max atom move = 1.10516e-06 5.3822e-08 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014915 | 0.014915 | 0.014915 | 0.0 | 74.61 Neigh | 0.002933 | 0.002933 | 0.002933 | 0.0 | 14.67 Comm | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.07 Other | | 0.001436 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5561 -330.48523 -330.48523 191.66576 -47.160456 250.40403 371.75371 -330.48523 0 5570 -330.48726 -330.48726 22.13076 -7.0803455 81.880602 -8.4079771 -330.48726 0 Loop time of 0.0280762 on 1 procs for 9 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.485233099 -330.487260385 -330.487260385 Force two-norm initial, final = 0.587035 0.123245 Force max component initial, final = 0.460539 0.101447 Final line search alpha, max atom move = 7.52054e-07 7.62939e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021987 | 0.021987 | 0.021987 | 0.0 | 78.31 Neigh | 0.0029011 | 0.0029011 | 0.0029011 | 0.0 | 10.33 Comm | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.12 Other | | 0.002258 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 7 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 : 5570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5570 -330.45061 -330.45061 213.89831 -63.313248 287.55133 417.45684 -330.45061 0 5591 -330.45324 -330.45324 33.267046 57.954941 39.633107 2.2130887 -330.45324 0 Loop time of 0.039283 on 1 procs for 21 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.450612621 -330.453237926 -330.453237926 Force two-norm initial, final = 0.648454 0.0954005 Force max component initial, final = 0.517246 0.0718409 Final line search alpha, max atom move = 9.63358e-07 6.92085e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026533 | 0.026533 | 0.026533 | 0.0 | 67.54 Neigh | 0.008759 | 0.008759 | 0.008759 | 0.0 | 22.30 Comm | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.09 Other | | 0.002561 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5591 -330.41781 -330.41781 222.79043 6.6338385 224.60841 437.12904 -330.41781 0 5600 -330.41913 -330.41913 -15.521825 -91.013939 4.1886263 40.259838 -330.41913 0 5607 -330.41955 -330.41955 42.795242 13.260719 72.705342 42.419667 -330.41955 0 Loop time of 0.03513 on 1 procs for 16 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.41781399 -330.419546165 -330.419546165 Force two-norm initial, final = 0.622316 0.119477 Force max component initial, final = 0.541722 0.0901166 Final line search alpha, max atom move = 8.46614e-07 7.62939e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025286 | 0.025286 | 0.025286 | 0.0 | 71.98 Neigh | 0.0060329 | 0.0060329 | 0.0060329 | 0.0 | 17.17 Comm | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 3.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.00255 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 5607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5607 -330.38787 -330.38787 210.5514 -41.958588 230.73835 442.87443 -330.38787 0 5649 -330.3913 -330.3913 16.686966 23.983357 3.5499463 22.527593 -330.3913 0 Loop time of 0.068119 on 1 procs for 42 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.387872412 -330.391302406 -330.391302406 Force two-norm initial, final = 0.642386 0.0483469 Force max component initial, final = 0.548943 0.0297378 Final line search alpha, max atom move = 4.5194e-06 1.34397e-07 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043816 | 0.043816 | 0.043816 | 0.0 | 64.32 Neigh | 0.017093 | 0.017093 | 0.017093 | 0.0 | 25.09 Comm | 0.002537 | 0.002537 | 0.002537 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.10 Other | | 0.004604 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5649 -330.36839 -330.36839 146.45147 -19.160313 120.38574 338.129 -330.36839 0 5666 -330.36901 -330.36901 6.3271433 8.4827592 -3.291215 13.789886 -330.36901 0 Loop time of 0.0456161 on 1 procs for 17 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.368392195 -330.36901287 -330.36901287 Force two-norm initial, final = 0.455389 0.0307524 Force max component initial, final = 0.4192 0.0170947 Final line search alpha, max atom move = 1.08535e-05 1.85537e-07 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031319 | 0.031319 | 0.031319 | 0.0 | 68.66 Neigh | 0.0092187 | 0.0092187 | 0.0092187 | 0.0 | 20.21 Comm | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.06 Other | | 0.003432 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 5666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5666 -330.35471 -330.35471 97.960004 -19.042946 72.618008 240.30495 -330.35471 0 5684 -330.35532 -330.35532 3.0521839 20.922582 -8.7317918 -3.0342386 -330.35532 0 Loop time of 0.042403 on 1 procs for 18 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.354713862 -330.355318858 -330.355318858 Force two-norm initial, final = 0.32056 0.0372665 Force max component initial, final = 0.297965 0.0259476 Final line search alpha, max atom move = 5.88061e-06 1.52588e-07 Iterations, force evaluations = 18 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03139 | 0.03139 | 0.03139 | 0.0 | 74.03 Neigh | 0.0060482 | 0.0060482 | 0.0060482 | 0.0 | 14.26 Comm | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.003457 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 5684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5684 -330.35105 -330.35105 54.895784 19.168785 22.815046 122.70352 -330.35105 0 5685 -330.35105 -330.35105 54.895784 19.168785 22.815046 122.70352 -330.35105 0 Loop time of 0.036658 on 1 procs for 1 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.351050996 -330.351050996 -330.351050996 Force two-norm initial, final = 0.160406 0.160406 Force max component initial, final = 0.152162 0.152162 Final line search alpha, max atom move = 2.507e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032931 | 0.032931 | 0.032931 | 0.0 | 89.83 Neigh | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 2.84 Comm | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.06 Other | | 0.002016 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 5685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5685 -330.35681 -330.35681 67.188107 45.191807 9.4999668 146.87255 -330.35681 0 5686 -330.35681 -330.35681 67.188107 45.191807 9.4999668 146.87255 -330.35681 0 Loop time of 0.0319691 on 1 procs for 1 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.356812596 -330.356812596 -330.356812596 Force two-norm initial, final = 0.194175 0.194175 Force max component initial, final = 0.182133 0.182133 Final line search alpha, max atom move = 2.09446e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029205 | 0.029205 | 0.029205 | 0.0 | 91.35 Neigh | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 2.85 Comm | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001335 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 5686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5686 -330.37191 -330.37191 38.511132 93.288521 -46.993299 69.238176 -330.37191 0 5687 -330.37191 -330.37191 38.511132 93.288521 -46.993299 69.238176 -330.37191 0 Loop time of 0.037446 on 1 procs for 1 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.371910081 -330.371910081 -330.371910081 Force two-norm initial, final = 0.162913 0.162913 Force max component initial, final = 0.115685 0.115685 Final line search alpha, max atom move = 3.29749e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033676 | 0.033676 | 0.033676 | 0.0 | 89.93 Neigh | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 2.89 Comm | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.001992 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5687 -330.39434 -330.39434 -30.527447 150.39479 -140.70336 -101.27378 -330.39434 0 5689 -330.39441 -330.39441 83.429827 93.465798 59.045736 97.777947 -330.39441 0 Loop time of 0.021137 on 1 procs for 2 steps with 116 atoms 113.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.394335893 -330.394411414 -330.394411414 Force two-norm initial, final = 0.30495 0.212345 Force max component initial, final = 0.186501 0.121253 Final line search alpha, max atom move = 1.95158e-07 2.36636e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018503 | 0.018503 | 0.018503 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001997 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 5689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5689 -330.42127 -330.42127 -22.273531 144.9388 -63.812416 -147.94698 -330.42127 0 5697 -330.42343 -330.42343 63.294845 91.633233 32.697434 65.553869 -330.42343 0 Loop time of 0.026721 on 1 procs for 8 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.421266813 -330.423432658 -330.423432658 Force two-norm initial, final = 0.33392 0.15361 Force max component initial, final = 0.183445 0.113599 Final line search alpha, max atom move = 2.56276e-07 2.91127e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022759 | 0.022759 | 0.022759 | 0.0 | 85.17 Neigh | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 2.79 Comm | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.14 Other | | 0.002375 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5697 -330.45377 -330.45377 -70.728875 137.91756 -117.12157 -232.98262 -330.45377 0 5700 -330.45394 -330.45394 28.690157 -140.11819 102.88845 123.30021 -330.45394 0 5707 -330.45511 -330.45511 8.8377314 -41.34792 66.64593 1.2151848 -330.45511 0 Loop time of 0.0360229 on 1 procs for 10 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.453770797 -330.455109561 -330.455109561 Force two-norm initial, final = 0.386916 0.10805 Force max component initial, final = 0.288853 0.0826356 Final line search alpha, max atom move = 5.99292e-07 4.95229e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027355 | 0.027355 | 0.027355 | 0.0 | 75.94 Neigh | 0.004544 | 0.004544 | 0.004544 | 0.0 | 12.61 Comm | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 3.32 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.11 Other | | 0.002868 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5707 -330.48568 -330.48568 -135.73739 1.781584 -99.954551 -309.0392 -330.48568 0 5728 -330.4874 -330.4874 27.974005 75.375736 61.352266 -52.805986 -330.4874 0 Loop time of 0.0482841 on 1 procs for 21 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.485684047 -330.487397434 -330.487397434 Force two-norm initial, final = 0.418959 0.13854 Force max component initial, final = 0.383114 0.0934265 Final line search alpha, max atom move = 4.16775e-07 3.89379e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036807 | 0.036807 | 0.036807 | 0.0 | 76.23 Neigh | 0.0058944 | 0.0058944 | 0.0058944 | 0.0 | 12.21 Comm | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.13 Other | | 0.003913 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 5728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5728 -330.51515 -330.51515 -102.27505 134.92437 -114.26127 -327.48825 -330.51515 0 5743 -330.51598 -330.51598 32.336186 23.784687 35.188665 38.035205 -330.51598 0 Loop time of 0.0382669 on 1 procs for 15 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.51515451 -330.515980673 -330.515980673 Force two-norm initial, final = 0.471969 0.0829491 Force max component initial, final = 0.405918 0.0471508 Final line search alpha, max atom move = 1.07776e-06 5.08171e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027175 | 0.027175 | 0.027175 | 0.0 | 71.01 Neigh | 0.0068867 | 0.0068867 | 0.0068867 | 0.0 | 18.00 Comm | 0.001332 | 0.001332 | 0.001332 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.11 Other | | 0.002831 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 5743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5743 -330.53619 -330.53619 -50.604469 130.35965 -136.86643 -145.30663 -330.53619 0 5764 -330.53686 -330.53686 6.0823975 -7.2245328 -0.28254691 25.754272 -330.53686 0 Loop time of 0.0509648 on 1 procs for 21 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.53618842 -330.536864455 -330.536864455 Force two-norm initial, final = 0.301628 0.0428153 Force max component initial, final = 0.180081 0.03192 Final line search alpha, max atom move = 4.78032e-06 1.52588e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035578 | 0.035578 | 0.035578 | 0.0 | 69.81 Neigh | 0.0095818 | 0.0095818 | 0.0095818 | 0.0 | 18.80 Comm | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.07 Other | | 0.00398 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 5764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5764 -330.54355 -330.54355 -1.937837 163.16593 -154.46061 -14.518837 -330.54355 0 5766 -330.54358 -330.54358 6.5597955 9.2283941 1.4635066 8.9874858 -330.54358 0 Loop time of 0.0149672 on 1 procs for 2 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.543548515 -330.543580425 -330.543580425 Force two-norm initial, final = 0.281537 0.0407963 Force max component initial, final = 0.202203 0.0114337 Final line search alpha, max atom move = 6.67275e-06 7.62939e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012698 | 0.012698 | 0.012698 | 0.0 | 84.84 Neigh | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 5.19 Comm | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001066 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 5766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5766 -330.53134 -330.53134 84.341519 230.0907 -123.88112 146.81498 -330.53134 0 5767 -330.53134 -330.53134 84.341519 230.0907 -123.88112 146.81498 -330.53134 0 Loop time of 0.0199599 on 1 procs for 1 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.531338426 -330.531338426 -330.531338426 Force two-norm initial, final = 0.372588 0.372588 Force max component initial, final = 0.285138 0.285138 Final line search alpha, max atom move = 6.68922e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017693 | 0.017693 | 0.017693 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001725 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5767 -330.49591 -330.49591 241.61632 464.73671 -219.17118 479.28342 -330.49591 0 5789 -330.49749 -330.49749 12.98843 3.1508727 19.030776 16.78364 -330.49749 0 Loop time of 0.0423231 on 1 procs for 22 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.495905835 -330.497492963 -330.497492963 Force two-norm initial, final = 0.882837 0.0344028 Force max component initial, final = 0.593947 0.0236004 Final line search alpha, max atom move = 6.15522e-06 1.45266e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027824 | 0.027824 | 0.027824 | 0.0 | 65.74 Neigh | 0.010287 | 0.010287 | 0.010287 | 0.0 | 24.31 Comm | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.002582 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5789 -330.44013 -330.44013 225.61325 197.47992 -44.407433 523.76727 -330.44013 0 5800 -330.44231 -330.44231 -307.62224 -204.69604 -420.09687 -298.07381 -330.44231 0 5842 -330.44283 -330.44283 51.963088 39.786048 39.082468 77.020748 -330.44283 0 Loop time of 0.0895321 on 1 procs for 53 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.440127156 -330.442834233 -330.442834233 Force two-norm initial, final = 0.719649 0.118061 Force max component initial, final = 0.64922 0.0954572 Final line search alpha, max atom move = 4.74079e-07 4.52543e-08 Iterations, force evaluations = 53 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06027 | 0.06027 | 0.06027 | 0.0 | 67.32 Neigh | 0.019947 | 0.019947 | 0.019947 | 0.0 | 22.28 Comm | 0.0031865 | 0.0031865 | 0.0031865 | 0.0 | 3.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.08 Other | | 0.006038 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5842 -330.36693 -330.36693 297.25708 160.91072 3.3508234 727.50969 -330.36693 0 5862 -330.37089 -330.37089 13.020725 5.8937822 -10.954017 44.12241 -330.37089 0 Loop time of 0.0679741 on 1 procs for 20 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.366926033 -330.370889269 -330.370889269 Force two-norm initial, final = 0.953345 0.0684029 Force max component initial, final = 0.901916 0.0546908 Final line search alpha, max atom move = 1.45318e-06 7.94755e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051702 | 0.051702 | 0.051702 | 0.0 | 76.06 Neigh | 0.012293 | 0.012293 | 0.012293 | 0.0 | 18.09 Comm | 0.001379 | 0.001379 | 0.001379 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.04 Other | | 0.00257 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 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 : 5862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5862 -330.28117 -330.28117 271.35073 40.969537 -24.53395 797.6166 -330.28117 0 5899 -330.28776 -330.28776 78.573503 163.28805 33.986401 38.446059 -330.28776 0 Loop time of 0.142046 on 1 procs for 37 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.281167954 -330.287762961 -330.287762961 Force two-norm initial, final = 1.02548 0.215981 Force max component initial, final = 0.989116 0.202598 Final line search alpha, max atom move = 1.52516e-07 3.08994e-08 Iterations, force evaluations = 37 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078476 | 0.078476 | 0.078476 | 0.0 | 55.25 Neigh | 0.055847 | 0.055847 | 0.055847 | 0.0 | 39.32 Comm | 0.0027502 | 0.0027502 | 0.0027502 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.04 Other | | 0.004921 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 42 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 : 5899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5899 -330.19065 -330.19065 339.40139 123.14582 41.618016 853.44034 -330.19065 0 5900 -330.19089 -330.19089 -282.6938 -375.11493 -418.74584 -54.220639 -330.19089 0 5933 -330.19855 -330.19855 10.60007 14.462137 13.465651 3.8724222 -330.19855 0 Loop time of 0.158945 on 1 procs for 34 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.190653916 -330.198553028 -330.198553028 Force two-norm initial, final = 1.1145 0.056721 Force max component initial, final = 1.05856 0.0179467 Final line search alpha, max atom move = 2.12557e-06 3.8147e-08 Iterations, force evaluations = 34 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12048 | 0.12048 | 0.12048 | 0.0 | 75.80 Neigh | 0.029804 | 0.029804 | 0.029804 | 0.0 | 18.75 Comm | 0.0029156 | 0.0029156 | 0.0029156 | 0.0 | 1.83 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.04 Other | | 0.005667 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 34 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 : 5933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5933 -330.10111 -330.10111 267.1911 -71.813535 38.359742 835.02709 -330.10111 0 5963 -330.10973 -330.10973 43.06113 13.711096 65.0695 50.402795 -330.10973 0 Loop time of 0.119779 on 1 procs for 30 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.101114544 -330.109730677 -330.109730677 Force two-norm initial, final = 1.07829 0.114913 Force max component initial, final = 1.03609 0.08076 Final line search alpha, max atom move = 5.35174e-07 4.32207e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1005 | 0.1005 | 0.1005 | 0.0 | 83.91 Neigh | 0.013434 | 0.013434 | 0.013434 | 0.0 | 11.22 Comm | 0.0020826 | 0.0020826 | 0.0020826 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.04 Other | | 0.003709 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 31 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5963 -330.01818 -330.01818 301.51178 -70.361453 102.59861 872.29819 -330.01818 0 6000 -330.02766 -330.02766 -108.20114 130.83693 -2.5686324 -452.87172 -330.02766 0 6011 -330.02845 -330.02845 38.770354 27.407601 54.379043 34.524419 -330.02845 0 Loop time of 0.155392 on 1 procs for 48 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.018175894 -330.028450918 -330.028450918 Force two-norm initial, final = 1.12913 0.101043 Force max component initial, final = 1.08263 0.0675103 Final line search alpha, max atom move = 1.05666e-06 7.13357e-08 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12837 | 0.12837 | 0.12837 | 0.0 | 82.61 Neigh | 0.018636 | 0.018636 | 0.018636 | 0.0 | 11.99 Comm | 0.00295 | 0.00295 | 0.00295 | 0.0 | 1.90 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.04 Other | | 0.005358 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 45 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 : 6011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6011 -329.94871 -329.94871 299.10197 -14.86611 97.394447 814.77757 -329.94871 0 6100 -329.95879 -329.95879 25.684629 18.195382 2.499754 56.35875 -329.95879 0 Loop time of 0.126342 on 1 procs for 89 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.948708061 -329.958794401 -329.958794401 Force two-norm initial, final = 1.05443 0.0844082 Force max component initial, final = 1.01158 0.0699654 Final line search alpha, max atom move = 9.94707e-07 6.9595e-08 Iterations, force evaluations = 89 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083308 | 0.083308 | 0.083308 | 0.0 | 65.94 Neigh | 0.030518 | 0.030518 | 0.030518 | 0.0 | 24.15 Comm | 0.004504 | 0.004504 | 0.004504 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.08 Other | | 0.007908 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 6100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6100 -329.89557 -329.89557 269.77621 13.857587 43.994542 751.47651 -329.89557 0 6121 -329.89955 -329.89955 58.096248 11.651992 90.299109 72.337643 -329.89955 0 Loop time of 0.043184 on 1 procs for 21 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.895573434 -329.899547899 -329.899547899 Force two-norm initial, final = 0.960011 0.15092 Force max component initial, final = 0.933338 0.112199 Final line search alpha, max atom move = 3.12129e-07 3.50205e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028372 | 0.028372 | 0.028372 | 0.0 | 65.70 Neigh | 0.010457 | 0.010457 | 0.010457 | 0.0 | 24.21 Comm | 0.0017092 | 0.0017092 | 0.0017092 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.00261 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 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 : 6121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6121 -329.85015 -329.85015 264.47711 6.8767012 124.41104 662.14361 -329.85015 0 6154 -329.85436 -329.85436 15.445506 21.914117 6.2953551 18.127044 -329.85436 0 Loop time of 0.0584531 on 1 procs for 33 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.850149387 -329.854356187 -329.854356187 Force two-norm initial, final = 0.855382 0.0527638 Force max component initial, final = 0.822634 0.0272382 Final line search alpha, max atom move = 2.80099e-06 7.62939e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038513 | 0.038513 | 0.038513 | 0.0 | 65.89 Neigh | 0.014152 | 0.014152 | 0.014152 | 0.0 | 24.21 Comm | 0.0020885 | 0.0020885 | 0.0020885 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.09 Other | | 0.003648 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 34 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 : 6154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6154 -329.81862 -329.81862 169.93396 2.5760801 29.766432 477.45938 -329.81862 0 6174 -329.82065 -329.82065 35.63168 -7.0583014 50.722441 63.230902 -329.82065 0 Loop time of 0.0532689 on 1 procs for 20 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.818621698 -329.820653668 -329.820653668 Force two-norm initial, final = 0.611997 0.105653 Force max component initial, final = 0.593379 0.0785754 Final line search alpha, max atom move = 9.70965e-07 7.62939e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034156 | 0.034156 | 0.034156 | 0.0 | 64.12 Neigh | 0.013341 | 0.013341 | 0.013341 | 0.0 | 25.04 Comm | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.003778 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 30 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 : 6174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6174 -329.79585 -329.79585 140.43312 -36.829976 63.585881 394.54347 -329.79585 0 6200 -329.79786 -329.79786 -130.57671 -112.09193 -135.79244 -143.84576 -329.79786 0 6210 -329.7981 -329.7981 20.190386 17.636352 20.388447 22.546359 -329.7981 0 Loop time of 0.068151 on 1 procs for 36 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.795846113 -329.798098483 -329.798098483 Force two-norm initial, final = 0.509658 0.0549001 Force max component initial, final = 0.490427 0.0280238 Final line search alpha, max atom move = 2.72247e-06 7.62939e-08 Iterations, force evaluations = 36 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044596 | 0.044596 | 0.044596 | 0.0 | 65.44 Neigh | 0.016345 | 0.016345 | 0.016345 | 0.0 | 23.98 Comm | 0.0025012 | 0.0025012 | 0.0025012 | 0.0 | 3.67 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.08 Other | | 0.004632 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 38 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 : 6210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6210 -329.78305 -329.78305 81.124313 -10.53664 24.989955 228.91962 -329.78305 0 6225 -329.7835 -329.7835 28.189385 15.166591 21.940956 47.460607 -329.7835 0 Loop time of 0.0363359 on 1 procs for 15 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.783051128 -329.783495657 -329.783495657 Force two-norm initial, final = 0.292733 0.074425 Force max component initial, final = 0.284601 0.0590009 Final line search alpha, max atom move = 1.2931e-06 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023903 | 0.023903 | 0.023903 | 0.0 | 65.78 Neigh | 0.0087686 | 0.0087686 | 0.0087686 | 0.0 | 24.13 Comm | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.11 Other | | 0.002244 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6225 -329.77623 -329.77623 56.147239 -0.40546494 21.797258 147.04992 -329.77623 0 6233 -329.77645 -329.77645 32.995348 47.948177 49.776487 1.2613799 -329.77645 0 Loop time of 0.0261722 on 1 procs for 8 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.77623298 -329.776448566 -329.776448566 Force two-norm initial, final = 0.192234 0.0922291 Force max component initial, final = 0.18283 0.0618922 Final line search alpha, max atom move = 1.39099e-06 8.60914e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017365 | 0.017365 | 0.017365 | 0.0 | 66.35 Neigh | 0.0061469 | 0.0061469 | 0.0061469 | 0.0 | 23.49 Comm | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.07 Other | | 0.001678 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 14 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 : 6233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6233 -329.77644 -329.77644 33.014604 51.013929 46.943533 1.0863482 -329.77644 0 6234 -329.77644 -329.77644 33.014604 51.013929 46.943533 1.0863482 -329.77644 0 Loop time of 0.0122979 on 1 procs for 1 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.776437544 -329.776437544 -329.776437544 Force two-norm initial, final = 0.092394 0.092394 Force max component initial, final = 0.0634294 0.0634294 Final line search alpha, max atom move = 1.20282e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011008 | 0.011008 | 0.011008 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.16 Other | | 0.000947 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 6234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6234 -329.78341 -329.78341 6.2995714 72.93482 41.386923 -95.423029 -329.78341 0 6242 -329.78357 -329.78357 12.229817 14.163498 12.923162 9.6027924 -329.78357 0 Loop time of 0.0211201 on 1 procs for 8 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.783410864 -329.783573291 -329.783573291 Force two-norm initial, final = 0.16523 0.0364075 Force max component initial, final = 0.118647 0.0176091 Final line search alpha, max atom move = 6.26132e-06 1.10256e-07 Iterations, force evaluations = 8 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01533 | 0.01533 | 0.01533 | 0.0 | 72.58 Neigh | 0.003696 | 0.003696 | 0.003696 | 0.0 | 17.50 Comm | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.12 Other | | 0.001333 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 10 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 : 6242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6242 -329.7978 -329.7978 -45.05772 48.43019 2.9701948 -186.57354 -329.7978 0 6251 -329.79806 -329.79806 13.130118 12.80662 -6.9953076 33.579041 -329.79806 0 Loop time of 0.024595 on 1 procs for 9 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.797797121 -329.798060333 -329.798060333 Force two-norm initial, final = 0.245791 0.0519571 Force max component initial, final = 0.231976 0.0417542 Final line search alpha, max atom move = 3.66675e-06 1.53103e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01774 | 0.01774 | 0.01774 | 0.0 | 72.13 Neigh | 0.0043819 | 0.0043819 | 0.0043819 | 0.0 | 17.82 Comm | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001611 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6251 -329.81997 -329.81997 -80.497803 47.733153 -23.751149 -265.47541 -329.81997 0 6276 -329.82085 -329.82085 42.253049 59.823836 16.510771 50.42454 -329.82085 0 Loop time of 0.0506401 on 1 procs for 25 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.819970042 -329.820847682 -329.820847682 Force two-norm initial, final = 0.347942 0.105073 Force max component initial, final = 0.330051 0.07436 Final line search alpha, max atom move = 1.02601e-06 7.62939e-08 Iterations, force evaluations = 25 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034827 | 0.034827 | 0.034827 | 0.0 | 68.77 Neigh | 0.010422 | 0.010422 | 0.010422 | 0.0 | 20.58 Comm | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.10 Other | | 0.003433 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 6276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6276 -329.85146 -329.85146 -95.786317 81.585728 -10.241553 -358.70313 -329.85146 0 6300 -329.85291 -329.85291 -166.30923 -203.03048 -50.104761 -245.79246 -329.85291 0 6304 -329.85298 -329.85298 41.728811 62.232423 3.8393848 59.114626 -329.85298 0 Loop time of 0.054867 on 1 procs for 28 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.851463259 -329.852980873 -329.852980873 Force two-norm initial, final = 0.478094 0.119157 Force max component initial, final = 0.445883 0.0773352 Final line search alpha, max atom move = 5.33114e-07 4.12284e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036557 | 0.036557 | 0.036557 | 0.0 | 66.63 Neigh | 0.012528 | 0.012528 | 0.012528 | 0.0 | 22.83 Comm | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 3.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.09 Other | | 0.003627 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6304 -329.89464 -329.89464 -146.148 63.146907 -33.681021 -467.90989 -329.89464 0 6326 -329.89628 -329.89628 1.8275611 -4.0899621 1.5350693 8.0375759 -329.89628 0 Loop time of 0.0783861 on 1 procs for 22 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.894640914 -329.89627691 -329.89627691 Force two-norm initial, final = 0.601235 0.0393231 Force max component initial, final = 0.5815 0.010454 Final line search alpha, max atom move = 7.62939e-06 7.97574e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063764 | 0.063764 | 0.063764 | 0.0 | 81.35 Neigh | 0.0095265 | 0.0095265 | 0.0095265 | 0.0 | 12.15 Comm | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.06 Other | | 0.00334 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 6326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6326 -329.94704 -329.94704 -219.78919 -17.336729 -43.004836 -599.02602 -329.94704 0 6349 -329.95215 -329.95215 16.904616 62.533823 6.5345414 -18.354515 -329.95215 0 Loop time of 0.073494 on 1 procs for 23 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.947043944 -329.952150433 -329.952150433 Force two-norm initial, final = 0.776193 0.0947437 Force max component initial, final = 0.744292 0.0776682 Final line search alpha, max atom move = 1.22315e-06 9.49996e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030237 | 0.030237 | 0.030237 | 0.0 | 41.14 Neigh | 0.029527 | 0.029527 | 0.029527 | 0.0 | 40.18 Comm | 0.010789 | 0.010789 | 0.010789 | 0.0 | 14.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.05 Other | | 0.002902 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 30 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 : 6349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6349 -330.01434 -330.01434 -224.9776 66.321602 -42.427347 -698.82705 -330.01434 0 6400 -330.02172 -330.02172 -152.55498 -226.75167 -279.30331 48.390044 -330.02172 0 6428 -330.0226 -330.0226 17.184948 21.673963 5.8572202 24.023661 -330.0226 0 Loop time of 0.112252 on 1 procs for 79 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.014339809 -330.022595386 -330.022595386 Force two-norm initial, final = 0.899775 0.0464315 Force max component initial, final = 0.867984 0.0298444 Final line search alpha, max atom move = 4.10708e-06 1.22574e-07 Iterations, force evaluations = 79 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072904 | 0.072904 | 0.072904 | 0.0 | 64.95 Neigh | 0.02782 | 0.02782 | 0.02782 | 0.0 | 24.78 Comm | 0.0042038 | 0.0042038 | 0.0042038 | 0.0 | 3.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.08 Other | | 0.007215 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 6428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6428 -330.09526 -330.09526 -227.95794 63.386638 -40.590982 -706.66948 -330.09526 0 6468 -330.10216 -330.10216 10.76118 4.4631146 32.979665 -5.1592403 -330.10216 0 Loop time of 0.0744061 on 1 procs for 40 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.095255163 -330.102155336 -330.102155336 Force two-norm initial, final = 0.913687 0.0538066 Force max component initial, final = 0.877392 0.0409352 Final line search alpha, max atom move = 3.49855e-06 1.43214e-07 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048795 | 0.048795 | 0.048795 | 0.0 | 65.58 Neigh | 0.017196 | 0.017196 | 0.017196 | 0.0 | 23.11 Comm | 0.0028803 | 0.0028803 | 0.0028803 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.09 Other | | 0.00547 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6468 -330.18031 -330.18031 -235.84828 55.306591 -4.3533556 -758.49808 -330.18031 0 6500 -330.18693 -330.18693 -3.6352213 -75.285994 -6.076804 70.457135 -330.18693 0 6520 -330.18816 -330.18816 81.054337 101.37576 54.905422 86.881828 -330.18816 0 Loop time of 0.090394 on 1 procs for 52 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.180312738 -330.18815861 -330.18815861 Force two-norm initial, final = 0.977535 0.181213 Force max component initial, final = 0.941404 0.12574 Final line search alpha, max atom move = 1.99425e-07 2.50756e-08 Iterations, force evaluations = 52 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054948 | 0.054948 | 0.054948 | 0.0 | 60.79 Neigh | 0.026079 | 0.026079 | 0.026079 | 0.0 | 28.85 Comm | 0.0035591 | 0.0035591 | 0.0035591 | 0.0 | 3.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.09 Other | | 0.005702 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 59 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 : 6520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6520 -330.26731 -330.26731 -174.30331 114.96706 32.640852 -670.51783 -330.26731 0 6538 -330.27297 -330.27297 16.882238 -1.5660682 14.995128 37.217653 -330.27297 0 Loop time of 0.0360451 on 1 procs for 18 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.267310467 -330.27297011 -330.27297011 Force two-norm initial, final = 0.8831 0.0779581 Force max component initial, final = 0.831859 0.0461894 Final line search alpha, max atom move = 1.45031e-06 6.6989e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024905 | 0.024905 | 0.024905 | 0.0 | 69.09 Neigh | 0.0073125 | 0.0073125 | 0.0073125 | 0.0 | 20.29 Comm | 0.001323 | 0.001323 | 0.001323 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.00247 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 6538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6538 -330.34662 -330.34662 -242.32129 -56.630958 12.169469 -682.50238 -330.34662 0 6600 -330.35959 -330.35959 39.956585 40.72852 42.319797 36.821439 -330.35959 0 6615 -330.36039 -330.36039 23.5545 25.849522 23.557842 21.256137 -330.36039 0 Loop time of 0.104102 on 1 procs for 77 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.346624773 -330.360386626 -330.360386626 Force two-norm initial, final = 0.882872 0.060468 Force max component initial, final = 0.846506 0.0320426 Final line search alpha, max atom move = 2.2152e-06 7.09807e-08 Iterations, force evaluations = 77 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065747 | 0.065747 | 0.065747 | 0.0 | 63.16 Neigh | 0.027604 | 0.027604 | 0.027604 | 0.0 | 26.52 Comm | 0.00404 | 0.00404 | 0.00404 | 0.0 | 3.88 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.08 Other | | 0.006607 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 68 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 : 6615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6615 -330.4282 -330.4282 -240.2056 -111.2499 49.108447 -658.47534 -330.4282 0 6660 -330.43388 -330.43388 63.501844 38.944269 110.98705 40.574207 -330.43388 0 Loop time of 0.077812 on 1 procs for 45 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.428199606 -330.433877874 -330.433877874 Force two-norm initial, final = 0.859285 0.156238 Force max component initial, final = 0.816409 0.137549 Final line search alpha, max atom move = 4.15743e-07 5.7185e-08 Iterations, force evaluations = 45 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048527 | 0.048527 | 0.048527 | 0.0 | 62.36 Neigh | 0.020963 | 0.020963 | 0.020963 | 0.0 | 26.94 Comm | 0.0030656 | 0.0030656 | 0.0030656 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.08 Other | | 0.005195 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6660 -330.48734 -330.48734 -176.67204 -171.0849 166.80676 -525.73799 -330.48734 0 6697 -330.49144 -330.49144 66.011135 90.641708 44.183576 63.208122 -330.49144 0 Loop time of 0.0590081 on 1 procs for 37 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.487337423 -330.491439521 -330.491439521 Force two-norm initial, final = 0.742028 0.163085 Force max component initial, final = 0.651608 0.112322 Final line search alpha, max atom move = 3.10023e-07 3.48223e-08 Iterations, force evaluations = 37 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040425 | 0.040425 | 0.040425 | 0.0 | 68.51 Neigh | 0.012173 | 0.012173 | 0.012173 | 0.0 | 20.63 Comm | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.07 Other | | 0.004239 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 6697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6697 -330.52716 -330.52716 -122.19774 -163.14191 141.12511 -344.57641 -330.52716 0 6700 -330.52733 -330.52733 58.390829 98.130036 -99.349898 176.39235 -330.52733 0 6742 -330.53026 -330.53026 28.041309 32.073669 37.15653 14.893727 -330.53026 0 Loop time of 0.06918 on 1 procs for 45 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.527155661 -330.530257737 -330.530257737 Force two-norm initial, final = 0.524523 0.0975634 Force max component initial, final = 0.426956 0.0460217 Final line search alpha, max atom move = 8.95592e-07 4.12166e-08 Iterations, force evaluations = 45 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041869 | 0.041869 | 0.041869 | 0.0 | 60.52 Neigh | 0.020409 | 0.020409 | 0.020409 | 0.0 | 29.50 Comm | 0.0026999 | 0.0026999 | 0.0026999 | 0.0 | 3.90 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004132 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 55 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 : 6742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6742 -330.54532 -330.54532 -77.179587 -224.8927 182.90933 -189.55539 -330.54532 0 6752 -330.5458 -330.5458 13.907551 0.87476204 7.4451731 33.402717 -330.5458 0 Loop time of 0.0238478 on 1 procs for 10 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.545319442 -330.545796038 -330.545796038 Force two-norm initial, final = 0.436746 0.0566627 Force max component initial, final = 0.278611 0.0413845 Final line search alpha, max atom move = 3.68707e-06 1.52588e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017015 | 0.017015 | 0.017015 | 0.0 | 71.35 Neigh | 0.0042069 | 0.0042069 | 0.0042069 | 0.0 | 17.64 Comm | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001752 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6752 -330.53941 -330.53941 10.586339 -207.52359 187.72561 51.556997 -330.53941 0 6755 -330.53948 -330.53948 8.9602765 18.673055 7.9485587 0.25921562 -330.53948 0 Loop time of 0.016592 on 1 procs for 3 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 = -330.539407882 -330.539476211 -330.539476211 Force two-norm initial, final = 0.355157 0.04994 Force max component initial, final = 0.257069 0.0231385 Final line search alpha, max atom move = 3.15131e-06 7.29166e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013417 | 0.013417 | 0.013417 | 0.0 | 80.87 Neigh | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 8.61 Comm | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001224 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 6755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6755 -330.51222 -330.51222 155.93692 77.964467 82.961221 306.88509 -330.51222 0 6768 -330.51365 -330.51365 82.170473 91.127779 108.35501 47.028631 -330.51365 0 Loop time of 0.0312572 on 1 procs for 13 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.512221819 -330.513645113 -330.513645113 Force two-norm initial, final = 0.42621 0.189749 Force max component initial, final = 0.380153 0.134246 Final line search alpha, max atom move = 2.20249e-07 2.95675e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021746 | 0.021746 | 0.021746 | 0.0 | 69.57 Neigh | 0.0062582 | 0.0062582 | 0.0062582 | 0.0 | 20.02 Comm | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.11 Other | | 0.002118 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 16 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 : 6768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6768 -330.48527 -330.48527 181.48763 -47.266958 297.25822 294.47164 -330.48527 0 6783 -330.48649 -330.48649 123.66895 133.5422 128.9881 108.47654 -330.48649 0 Loop time of 0.0384121 on 1 procs for 15 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.485265862 -330.486489334 -330.486489334 Force two-norm initial, final = 0.534798 0.269248 Force max component initial, final = 0.368255 0.165494 Final line search alpha, max atom move = 1.15252e-07 1.90735e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025784 | 0.025784 | 0.025784 | 0.0 | 67.12 Neigh | 0.0084405 | 0.0084405 | 0.0084405 | 0.0 | 21.97 Comm | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.11 Other | | 0.002754 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 6783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6783 -330.4493 -330.4493 281.32933 44.727325 318.32461 480.93605 -330.4493 0 6800 -330.45149 -330.45149 -88.218993 -67.864435 -70.023753 -126.76879 -330.45149 0 6814 -330.45178 -330.45178 10.749214 20.954164 12.651481 -1.3580032 -330.45178 0 Loop time of 0.058403 on 1 procs for 31 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.449300759 -330.451778997 -330.451778997 Force two-norm initial, final = 0.731836 0.0393032 Force max component initial, final = 0.595839 0.0259722 Final line search alpha, max atom move = 5.02569e-06 1.30528e-07 Iterations, force evaluations = 31 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037465 | 0.037465 | 0.037465 | 0.0 | 64.15 Neigh | 0.014877 | 0.014877 | 0.014877 | 0.0 | 25.47 Comm | 0.0022089 | 0.0022089 | 0.0022089 | 0.0 | 3.78 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Other | | 0.003793 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 38 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 : 6814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6814 -330.41257 -330.41257 193.78352 -39.676238 190.29507 430.73172 -330.41257 0 6828 -330.41433 -330.41433 94.058868 56.570311 140.4752 85.131094 -330.41433 0 Loop time of 0.0291059 on 1 procs for 14 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.412572809 -330.414327743 -330.414327743 Force two-norm initial, final = 0.602644 0.22105 Force max component initial, final = 0.533787 0.174108 Final line search alpha, max atom move = 1.86499e-07 3.24709e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02027 | 0.02027 | 0.02027 | 0.0 | 69.64 Neigh | 0.0058713 | 0.0058713 | 0.0058713 | 0.0 | 20.17 Comm | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.001886 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 16 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 : 6828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6828 -330.37641 -330.37641 276.03586 0.019255434 302.01422 526.0741 -330.37641 0 6848 -330.37933 -330.37933 29.819103 21.741217 82.664618 -14.948527 -330.37933 0 Loop time of 0.0373561 on 1 procs for 20 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 = -330.376414383 -330.379334469 -330.379334469 Force two-norm initial, final = 0.772136 0.117697 Force max component initial, final = 0.65201 0.102476 Final line search alpha, max atom move = 7.44508e-07 7.62939e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024771 | 0.024771 | 0.024771 | 0.0 | 66.31 Neigh | 0.0089107 | 0.0089107 | 0.0089107 | 0.0 | 23.85 Comm | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002299 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6848 -330.34747 -330.34747 187.94815 -30.976831 216.42373 378.39754 -330.34747 0 6862 -330.34926 -330.34926 69.59678 55.588344 110.01454 43.187455 -330.34926 0 Loop time of 0.0327911 on 1 procs for 14 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.347469621 -330.349261801 -330.349261801 Force two-norm initial, final = 0.55477 0.171452 Force max component initial, final = 0.469103 0.1364 Final line search alpha, max atom move = 2.4649e-07 3.36213e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022604 | 0.022604 | 0.022604 | 0.0 | 68.93 Neigh | 0.0067492 | 0.0067492 | 0.0067492 | 0.0 | 20.58 Comm | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002226 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 16 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 : 6862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6862 -330.32484 -330.32484 195.60125 9.7827654 213.64252 363.37846 -330.32484 0 6900 -330.3282 -330.3282 13.314468 29.813437 32.539147 -22.409181 -330.3282 0 6905 -330.32838 -330.32838 54.995991 9.8325885 77.084779 78.070606 -330.32838 0 Loop time of 0.0748899 on 1 procs for 43 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.324839151 -330.328378631 -330.328378631 Force two-norm initial, final = 0.539935 0.138804 Force max component initial, final = 0.450541 0.0967966 Final line search alpha, max atom move = 3.94094e-07 3.8147e-08 Iterations, force evaluations = 43 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044841 | 0.044841 | 0.044841 | 0.0 | 59.88 Neigh | 0.022304 | 0.022304 | 0.022304 | 0.0 | 29.78 Comm | 0.0029829 | 0.0029829 | 0.0029829 | 0.0 | 3.98 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.07 Other | | 0.004692 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 52 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 : 6905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6905 -330.3146 -330.3146 139.43605 -14.07615 141.29683 291.08746 -330.3146 0 6909 -330.31463 -330.31463 45.048364 30.758014 53.82015 50.566927 -330.31463 0 Loop time of 0.0187361 on 1 procs for 4 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.314598275 -330.314625655 -330.314625655 Force two-norm initial, final = 0.406509 0.116676 Force max component initial, final = 0.360968 0.0667439 Final line search alpha, max atom move = 8.27322e-07 5.52187e-08 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014527 | 0.014527 | 0.014527 | 0.0 | 77.54 Neigh | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 11.62 Comm | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.07 Other | | 0.001413 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6909 -330.31065 -330.31065 92.134877 29.849978 80.487653 166.067 -330.31065 0 6910 -330.31065 -330.31065 92.134877 29.849978 80.487653 166.067 -330.31065 0 Loop time of 0.0145521 on 1 procs for 1 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.310646473 -330.310646473 -330.310646473 Force two-norm initial, final = 0.246301 0.246301 Force max component initial, final = 0.205953 0.205953 Final line search alpha, max atom move = 1.85221e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012251 | 0.012251 | 0.012251 | 0.0 | 84.19 Neigh | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 4.89 Comm | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001143 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6910 -330.31706 -330.31706 100.42561 56.002192 67.297622 177.977 -330.31706 0 6911 -330.31706 -330.31706 100.42561 56.002192 67.297622 177.977 -330.31706 0 Loop time of 0.0141299 on 1 procs for 1 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.317062543 -330.317062543 -330.317062543 Force two-norm initial, final = 0.256616 0.256616 Force max component initial, final = 0.220724 0.220724 Final line search alpha, max atom move = 1.72827e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011888 | 0.011888 | 0.011888 | 0.0 | 84.14 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 5.07 Comm | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.14 Other | | 0.001085 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 6911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6911 -330.33316 -330.33316 68.79567 103.63443 16.458453 86.294127 -330.33316 0 6912 -330.33316 -330.33316 68.79567 103.63443 16.458453 86.294127 -330.33316 0 Loop time of 0.0139501 on 1 procs for 1 steps with 116 atoms 114.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.333155703 -330.333155703 -330.333155703 Force two-norm initial, final = 0.172476 0.172476 Force max component initial, final = 0.128526 0.128526 Final line search alpha, max atom move = 2.96805e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011715 | 0.011715 | 0.011715 | 0.0 | 83.98 Neigh | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 5.42 Comm | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.12 Other | | 0.001041 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6912 -330.35692 -330.35692 -2.289494 160.0673 -66.563147 -100.37264 -330.35692 0 6928 -330.35724 -330.35724 25.11238 16.116306 40.210843 19.009989 -330.35724 0 Loop time of 0.0323248 on 1 procs for 16 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.356919438 -330.357237329 -330.357237329 Force two-norm initial, final = 0.255308 0.0639581 Force max component initial, final = 0.198513 0.0498732 Final line search alpha, max atom move = 1.90155e-06 9.48366e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024541 | 0.024541 | 0.024541 | 0.0 | 75.92 Neigh | 0.0044737 | 0.0044737 | 0.0044737 | 0.0 | 13.84 Comm | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002217 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 6928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6928 -330.38653 -330.38653 -80.427018 71.724815 -68.530364 -244.47551 -330.38653 0 6935 -330.38709 -330.38709 182.15067 164.20285 217.29749 164.95167 -330.38709 0 Loop time of 0.0227449 on 1 procs for 7 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.386526389 -330.387090101 -330.387090101 Force two-norm initial, final = 0.341848 0.39674 Force max component initial, final = 0.303183 0.269444 Final line search alpha, max atom move = 4.57722e-08 1.2333e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01743 | 0.01743 | 0.01743 | 0.0 | 76.63 Neigh | 0.0029972 | 0.0029972 | 0.0029972 | 0.0 | 13.18 Comm | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001561 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 6935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6935 -330.41906 -330.41906 52.729269 212.93133 90.221318 -144.96484 -330.41906 0 6946 -330.4206 -330.4206 70.338073 87.883521 105.21601 17.914688 -330.4206 0 Loop time of 0.02701 on 1 procs for 11 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.419062393 -330.4206046 -330.4206046 Force two-norm initial, final = 0.36937 0.179865 Force max component initial, final = 0.263995 0.130445 Final line search alpha, max atom move = 2.53185e-07 3.30266e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019125 | 0.019125 | 0.019125 | 0.0 | 70.81 Neigh | 0.0052171 | 0.0052171 | 0.0052171 | 0.0 | 19.32 Comm | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.06 Other | | 0.001683 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6946 -330.45388 -330.45388 -69.938961 136.25355 -38.620044 -307.45038 -330.45388 0 6964 -330.45559 -330.45559 14.917673 -37.064073 30.708448 51.108644 -330.45559 0 Loop time of 0.0359268 on 1 procs for 18 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.453879152 -330.455592655 -330.455592655 Force two-norm initial, final = 0.436088 0.0955949 Force max component initial, final = 0.381168 0.0633757 Final line search alpha, max atom move = 1.3242e-06 8.39221e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025266 | 0.025266 | 0.025266 | 0.0 | 70.33 Neigh | 0.0070426 | 0.0070426 | 0.0070426 | 0.0 | 19.60 Comm | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002331 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 6964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6964 -330.48647 -330.48647 -112.83339 25.842682 -122.1833 -242.15955 -330.48647 0 6974 -330.48767 -330.48767 42.351821 53.0298 28.623839 45.401824 -330.48767 0 Loop time of 0.0240769 on 1 procs for 10 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.486468457 -330.487674522 -330.487674522 Force two-norm initial, final = 0.363963 0.108904 Force max component initial, final = 0.300195 0.0657226 Final line search alpha, max atom move = 9.08955e-07 5.97389e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017987 | 0.017987 | 0.017987 | 0.0 | 74.71 Neigh | 0.0036924 | 0.0036924 | 0.0036924 | 0.0 | 15.34 Comm | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001609 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 6974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6974 -330.51164 -330.51164 -45.760293 152.84293 -125.01334 -165.11047 -330.51164 0 7000 -330.51392 -330.51392 -39.719589 -47.029419 -13.552277 -58.577071 -330.51392 0 7006 -330.51401 -330.51401 2.6079796 -38.833592 9.7046623 36.952869 -330.51401 0 Loop time of 0.0545111 on 1 procs for 32 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.511637706 -330.514009784 -330.514009784 Force two-norm initial, final = 0.33882 0.0699116 Force max component initial, final = 0.204648 0.0481172 Final line search alpha, max atom move = 1.58559e-06 7.62939e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039037 | 0.039037 | 0.039037 | 0.0 | 71.61 Neigh | 0.0098341 | 0.0098341 | 0.0098341 | 0.0 | 18.04 Comm | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 3.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.09 Other | | 0.003719 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 7006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7006 -330.52593 -330.52593 -22.892916 119.30363 -140.03649 -47.945886 -330.52593 0 7009 -330.52595 -330.52595 -10.628411 -7.0949212 -17.49212 -7.2981921 -330.52595 0 Loop time of 0.019629 on 1 procs for 3 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.525931055 -330.525946644 -330.525946644 Force two-norm initial, final = 0.238824 0.0461153 Force max component initial, final = 0.173561 0.0216829 Final line search alpha, max atom move = 3.48069e-06 7.54716e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017388 | 0.017388 | 0.017388 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001708 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 7009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7009 -330.51926 -330.51926 40.436028 188.81434 -143.8115 76.305244 -330.51926 0 7010 -330.51926 -330.51926 40.436028 188.81434 -143.8115 76.305244 -330.51926 0 Loop time of 0.0186698 on 1 procs for 1 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.519259186 -330.519259186 -330.519259186 Force two-norm initial, final = 0.309481 0.309481 Force max component initial, final = 0.234013 0.234013 Final line search alpha, max atom move = 8.1506e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016664 | 0.016664 | 0.016664 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001482 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7010 -330.48997 -330.48997 167.41563 396.53863 -242.05965 347.76791 -330.48997 0 7031 -330.49085 -330.49085 4.6448547 4.8961172 8.0531758 0.98527115 -330.49085 0 Loop time of 0.0452111 on 1 procs for 21 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.489965459 -330.490848909 -330.490848909 Force two-norm initial, final = 0.726315 0.0210623 Force max component initial, final = 0.491463 0.0099871 Final line search alpha, max atom move = 1.44715e-05 1.44528e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029451 | 0.029451 | 0.029451 | 0.0 | 65.14 Neigh | 0.011112 | 0.011112 | 0.011112 | 0.0 | 24.58 Comm | 0.0016532 | 0.0016532 | 0.0016532 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.002956 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 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 : 7031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7031 -330.43906 -330.43906 190.92356 181.31783 -59.378939 450.83178 -330.43906 0 7050 -330.44113 -330.44113 43.583866 25.668829 50.559255 54.523513 -330.44113 0 Loop time of 0.0430391 on 1 procs for 19 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.439059914 -330.441128027 -330.441128027 Force two-norm initial, final = 0.628084 0.0999933 Force max component initial, final = 0.558844 0.067578 Final line search alpha, max atom move = 8.34057e-07 5.63639e-08 Iterations, force evaluations = 19 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030057 | 0.030057 | 0.030057 | 0.0 | 69.84 Neigh | 0.0083876 | 0.0083876 | 0.0083876 | 0.0 | 19.49 Comm | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.002928 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 7050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7050 -330.36941 -330.36941 268.13294 137.11322 9.889478 657.39612 -330.36941 0 7069 -330.37353 -330.37353 151.9339 100.78382 202.94566 152.07222 -330.37353 0 Loop time of 0.0374761 on 1 procs for 19 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.369414892 -330.373533877 -330.373533877 Force two-norm initial, final = 0.863479 0.340477 Force max component initial, final = 0.815018 0.251691 Final line search alpha, max atom move = 9.80786e-08 2.46855e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024834 | 0.024834 | 0.024834 | 0.0 | 66.27 Neigh | 0.0090218 | 0.0090218 | 0.0090218 | 0.0 | 24.07 Comm | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Other | | 0.002254 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 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 : 7069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7069 -330.28737 -330.28737 392.82726 130.19657 184.15778 864.12743 -330.28737 0 7083 -330.29265 -330.29265 58.320196 48.136306 82.352707 44.471576 -330.29265 0 Loop time of 0.0338109 on 1 procs for 14 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.287371773 -330.292648194 -330.292648194 Force two-norm initial, final = 1.13758 0.156985 Force max component initial, final = 1.07145 0.102148 Final line search alpha, max atom move = 3.20312e-07 3.27193e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02394 | 0.02394 | 0.02394 | 0.0 | 70.81 Neigh | 0.0063467 | 0.0063467 | 0.0063467 | 0.0 | 18.77 Comm | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002331 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 15 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 : 7083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7083 -330.19604 -330.19604 306.64257 1.3580512 82.736516 835.83314 -330.19604 0 7100 -330.20619 -330.20619 8.8316909 17.512175 85.719185 -76.736288 -330.20619 0 7123 -330.20866 -330.20866 14.480654 13.218339 7.7565613 22.467062 -330.20866 0 Loop time of 0.069757 on 1 procs for 40 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.19603886 -330.208663768 -330.208663768 Force two-norm initial, final = 1.09923 0.0519545 Force max component initial, final = 1.03672 0.0278627 Final line search alpha, max atom move = 2.68685e-06 7.48629e-08 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046027 | 0.046027 | 0.046027 | 0.0 | 65.98 Neigh | 0.016374 | 0.016374 | 0.016374 | 0.0 | 23.47 Comm | 0.0025694 | 0.0025694 | 0.0025694 | 0.0 | 3.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.08 Other | | 0.004707 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 40 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 : 7123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7123 -330.11534 -330.11534 256.37572 -73.87086 29.195591 813.80243 -330.11534 0 7175 -330.12227 -330.12227 20.035878 18.56367 23.386556 18.157407 -330.12227 0 Loop time of 0.078639 on 1 procs for 52 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.115342025 -330.122265283 -330.122265283 Force two-norm initial, final = 1.04977 0.0508125 Force max component initial, final = 1.00972 0.0290249 Final line search alpha, max atom move = 2.62857e-06 7.62939e-08 Iterations, force evaluations = 52 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051934 | 0.051934 | 0.051934 | 0.0 | 66.04 Neigh | 0.018628 | 0.018628 | 0.018628 | 0.0 | 23.69 Comm | 0.0029302 | 0.0029302 | 0.0029302 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.07 Other | | 0.005094 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7175 -330.03265 -330.03265 267.79753 -67.22444 58.751999 811.86504 -330.03265 0 7200 -330.03915 -330.03915 -26.063901 -6.9565179 0.42621699 -71.661401 -330.03915 0 7248 -330.04177 -330.04177 8.8000859 -8.1265941 25.03222 9.4946314 -330.04177 0 Loop time of 0.108814 on 1 procs for 73 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.032649077 -330.041767584 -330.041767584 Force two-norm initial, final = 1.05136 0.0442749 Force max component initial, final = 1.0076 0.0310769 Final line search alpha, max atom move = 5.48745e-06 1.70533e-07 Iterations, force evaluations = 73 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073415 | 0.073415 | 0.073415 | 0.0 | 67.47 Neigh | 0.023915 | 0.023915 | 0.023915 | 0.0 | 21.98 Comm | 0.0039144 | 0.0039144 | 0.0039144 | 0.0 | 3.60 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.08 Other | | 0.007469 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 55 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7248 -329.96379 -329.96379 260.99865 -50.636157 68.230553 765.40155 -329.96379 0 7279 -329.96885 -329.96885 26.657766 -16.643313 44.447343 52.169267 -329.96885 0 Loop time of 0.0556848 on 1 procs for 31 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.963786498 -329.968846115 -329.968846115 Force two-norm initial, final = 0.988583 0.0983074 Force max component initial, final = 0.950252 0.0647561 Final line search alpha, max atom move = 1.05042e-06 6.80211e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03708 | 0.03708 | 0.03708 | 0.0 | 66.59 Neigh | 0.012996 | 0.012996 | 0.012996 | 0.0 | 23.34 Comm | 0.0020032 | 0.0020032 | 0.0020032 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.07 Other | | 0.003567 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7279 -329.90276 -329.90276 269.02398 -29.477766 87.65844 748.89127 -329.90276 0 7300 -329.90855 -329.90855 -24.610246 -17.828601 -14.335475 -41.666661 -329.90855 0 7352 -329.91144 -329.91144 55.674621 92.389745 35.766751 38.867367 -329.91144 0 Loop time of 0.113892 on 1 procs for 73 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.902763874 -329.911435935 -329.911435935 Force two-norm initial, final = 0.972183 0.133694 Force max component initial, final = 0.930043 0.114799 Final line search alpha, max atom move = 6.64587e-07 7.62939e-08 Iterations, force evaluations = 73 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070269 | 0.070269 | 0.070269 | 0.0 | 61.70 Neigh | 0.03225 | 0.03225 | 0.03225 | 0.0 | 28.32 Comm | 0.0043628 | 0.0043628 | 0.0043628 | 0.0 | 3.83 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.07 Other | | 0.006919 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 77 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 : 7352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7352 -329.86311 -329.86311 255.78075 86.186084 72.491172 608.66499 -329.86311 0 7367 -329.8653 -329.8653 21.138022 7.2215192 -22.074348 78.266894 -329.8653 0 Loop time of 0.0399802 on 1 procs for 15 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.863109281 -329.86530132 -329.86530132 Force two-norm initial, final = 0.787509 0.109789 Force max component initial, final = 0.75615 0.0972265 Final line search alpha, max atom move = 7.84703e-07 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026731 | 0.026731 | 0.026731 | 0.0 | 66.86 Neigh | 0.0091162 | 0.0091162 | 0.0091162 | 0.0 | 22.80 Comm | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.002686 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 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 : 7367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7367 -329.82841 -329.82841 176.82073 -12.069349 5.2375204 537.29403 -329.82841 0 7395 -329.83131 -329.83131 22.011337 26.298072 29.301413 10.434526 -329.83131 0 Loop time of 0.0501401 on 1 procs for 28 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.828409807 -329.831307623 -329.831307623 Force two-norm initial, final = 0.689917 0.0658857 Force max component initial, final = 0.667679 0.0364226 Final line search alpha, max atom move = 2.24482e-06 8.1762e-08 Iterations, force evaluations = 28 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031724 | 0.031724 | 0.031724 | 0.0 | 63.27 Neigh | 0.01357 | 0.01357 | 0.01357 | 0.0 | 27.06 Comm | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.002948 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 36 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 : 7395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7395 -329.80634 -329.80634 128.7032 0.78161735 46.098251 339.22973 -329.80634 0 7400 -329.80669 -329.80669 192.63483 13.701216 -67.451056 631.65433 -329.80669 0 7441 -329.80908 -329.80908 3.0118327 -2.4066017 8.8843694 2.5577305 -329.80908 0 Loop time of 0.073112 on 1 procs for 46 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.806341335 -329.809079345 -329.809079345 Force two-norm initial, final = 0.4353 0.03651 Force max component initial, final = 0.421648 0.0110447 Final line search alpha, max atom move = 6.90775e-06 7.62939e-08 Iterations, force evaluations = 46 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048789 | 0.048789 | 0.048789 | 0.0 | 66.73 Neigh | 0.016588 | 0.016588 | 0.016588 | 0.0 | 22.69 Comm | 0.0030406 | 0.0030406 | 0.0030406 | 0.0 | 4.16 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.07 Other | | 0.004624 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 40 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 : 7441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7441 -329.7939 -329.7939 68.593633 -23.725341 17.77413 211.73211 -329.7939 0 7454 -329.79431 -329.79431 22.767392 20.721799 40.997068 6.5833076 -329.79431 0 Loop time of 0.0346608 on 1 procs for 13 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.793899083 -329.794309249 -329.794309249 Force two-norm initial, final = 0.277128 0.0685944 Force max component initial, final = 0.263218 0.0509713 Final line search alpha, max atom move = 1.4968e-06 7.62939e-08 Iterations, force evaluations = 13 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026267 | 0.026267 | 0.026267 | 0.0 | 75.78 Neigh | 0.0048006 | 0.0048006 | 0.0048006 | 0.0 | 13.85 Comm | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002441 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 13 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 : 7454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7454 -329.78722 -329.78722 53.44718 10.451181 43.517744 106.37261 -329.78722 0 7455 -329.78722 -329.78722 53.44718 10.451181 43.517744 106.37261 -329.78722 0 Loop time of 0.0154569 on 1 procs for 1 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.787224294 -329.787224294 -329.787224294 Force two-norm initial, final = 0.149858 0.149858 Force max component initial, final = 0.132249 0.132249 Final line search alpha, max atom move = 2.88449e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012817 | 0.012817 | 0.012817 | 0.0 | 82.92 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 6.85 Comm | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.10 Other | | 0.001124 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 7455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7455 -329.78753 -329.78753 52.304144 14.394941 40.732064 101.78543 -329.78753 0 7456 -329.78753 -329.78753 52.304144 14.394941 40.732064 101.78543 -329.78753 0 Loop time of 0.015018 on 1 procs for 1 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.787531142 -329.787531142 -329.787531142 Force two-norm initial, final = 0.143942 0.143942 Force max component initial, final = 0.126546 0.126546 Final line search alpha, max atom move = 6.02896e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012676 | 0.012676 | 0.012676 | 0.0 | 84.41 Neigh | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 4.74 Comm | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.14 Other | | 0.001175 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7456 -329.79517 -329.79517 19.67369 32.303618 32.730847 -6.0133931 -329.79517 0 7457 -329.79517 -329.79517 19.67369 32.303618 32.730847 -6.0133931 -329.79517 0 Loop time of 0.0156882 on 1 procs for 1 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.795174559 -329.795174559 -329.795174559 Force two-norm initial, final = 0.0684589 0.0684589 Force max component initial, final = 0.0406929 0.0406929 Final line search alpha, max atom move = 1.87487e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013793 | 0.013793 | 0.013793 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001449 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 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 : 7457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7457 -329.81011 -329.81011 -44.664204 60.445034 18.894428 -213.33207 -329.81011 0 7466 -329.81047 -329.81047 9.0129798 4.6894996 13.152079 9.1973612 -329.81047 0 Loop time of 0.023031 on 1 procs for 9 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.810109637 -329.810474938 -329.810474938 Force two-norm initial, final = 0.287637 0.027734 Force max component initial, final = 0.265227 0.0163499 Final line search alpha, max atom move = 9.06556e-06 1.48221e-07 Iterations, force evaluations = 9 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016205 | 0.016205 | 0.016205 | 0.0 | 70.36 Neigh | 0.004462 | 0.004462 | 0.004462 | 0.0 | 19.37 Comm | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.00154 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 12 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 : 7466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7466 -329.83321 -329.83321 -90.436085 34.678402 -8.0282507 -297.95841 -329.83321 0 7477 -329.83395 -329.83395 46.699577 -6.4539584 38.302738 108.24995 -329.83395 0 Loop time of 0.0266261 on 1 procs for 11 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.833214411 -329.833953418 -329.833953418 Force two-norm initial, final = 0.386083 0.147345 Force max component initial, final = 0.37041 0.134591 Final line search alpha, max atom move = 5.36351e-07 7.21878e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019586 | 0.019586 | 0.019586 | 0.0 | 73.56 Neigh | 0.0044634 | 0.0044634 | 0.0044634 | 0.0 | 16.76 Comm | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.06 Other | | 0.001667 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 7477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7477 -329.86497 -329.86497 -92.163118 13.613078 8.1641198 -298.26655 -329.86497 0 7500 -329.86751 -329.86751 49.609696 -46.338599 111.06996 84.097724 -329.86751 0 7511 -329.86764 -329.86764 16.176229 14.633769 16.190973 17.703947 -329.86764 0 Loop time of 0.0537961 on 1 procs for 34 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.864970729 -329.867639312 -329.867639312 Force two-norm initial, final = 0.398424 0.0403993 Force max component initial, final = 0.370728 0.0220054 Final line search alpha, max atom move = 3.96644e-06 8.7283e-08 Iterations, force evaluations = 34 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036799 | 0.036799 | 0.036799 | 0.0 | 68.41 Neigh | 0.011391 | 0.011391 | 0.011391 | 0.0 | 21.17 Comm | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 3.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.12 Other | | 0.003508 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 7511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7511 -329.90945 -329.90945 -168.98531 16.484515 -24.159286 -499.28116 -329.90945 0 7528 -329.91162 -329.91162 19.832846 20.178655 41.55526 -2.235375 -329.91162 0 Loop time of 0.045743 on 1 procs for 17 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.909445444 -329.911618353 -329.911618353 Force two-norm initial, final = 0.641572 0.0798034 Force max component initial, final = 0.620458 0.051627 Final line search alpha, max atom move = 1.47779e-06 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032727 | 0.032727 | 0.032727 | 0.0 | 71.54 Neigh | 0.0078952 | 0.0078952 | 0.0078952 | 0.0 | 17.26 Comm | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003509 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 7528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7528 -329.96342 -329.96342 -199.7137 10.658052 -5.7585984 -604.04054 -329.96342 0 7600 -329.96957 -329.96957 -158.55766 -134.17958 -130.74714 -210.74626 -329.96957 0 7624 -329.96992 -329.96992 8.4203869 15.929421 9.9848596 -0.65311968 -329.96992 0 Loop time of 0.145345 on 1 procs for 96 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.963416079 -329.969924917 -329.969924917 Force two-norm initial, final = 0.773561 0.0318878 Force max component initial, final = 0.750439 0.0197816 Final line search alpha, max atom move = 7.71364e-06 1.52588e-07 Iterations, force evaluations = 96 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091685 | 0.091685 | 0.091685 | 0.0 | 63.08 Neigh | 0.038798 | 0.038798 | 0.038798 | 0.0 | 26.69 Comm | 0.0055497 | 0.0055497 | 0.0055497 | 0.0 | 3.82 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.07 Other | | 0.009196 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 7624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7624 -330.03382 -330.03382 -229.36376 28.052471 -39.225799 -676.91795 -330.03382 0 7700 -330.0405 -330.0405 14.78828 17.276306 50.297139 -23.208605 -330.0405 0 7716 -330.04061 -330.04061 4.6108964 5.3516396 6.2912118 2.1898377 -330.04061 0 Loop time of 0.132185 on 1 procs for 92 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.033819056 -330.040609372 -330.040609372 Force two-norm initial, final = 0.873159 0.0267892 Force max component initial, final = 0.840696 0.00781068 Final line search alpha, max atom move = 1.52588e-05 1.19182e-07 Iterations, force evaluations = 92 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08556 | 0.08556 | 0.08556 | 0.0 | 64.73 Neigh | 0.033186 | 0.033186 | 0.033186 | 0.0 | 25.11 Comm | 0.0049539 | 0.0049539 | 0.0049539 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.07 Other | | 0.00837 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 92 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 : 7716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7716 -330.11418 -330.11418 -233.65508 54.942152 -37.268844 -718.63854 -330.11418 0 7750 -330.11964 -330.11964 6.8533748 23.573668 6.6699372 -9.6834811 -330.11964 0 Loop time of 0.059587 on 1 procs for 34 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.11418419 -330.119636592 -330.119636592 Force two-norm initial, final = 0.928671 0.0532278 Force max component initial, final = 0.892188 0.0292499 Final line search alpha, max atom move = 2.60835e-06 7.62939e-08 Iterations, force evaluations = 34 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038816 | 0.038816 | 0.038816 | 0.0 | 65.14 Neigh | 0.014469 | 0.014469 | 0.014469 | 0.0 | 24.28 Comm | 0.0022583 | 0.0022583 | 0.0022583 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.08 Other | | 0.003994 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7750 -330.19685 -330.19685 -230.01529 77.18854 -25.892988 -741.34143 -330.19685 0 7776 -330.20263 -330.20263 96.762317 143.61629 52.175234 94.495431 -330.20263 0 Loop time of 0.042577 on 1 procs for 26 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.196850857 -330.202625748 -330.202625748 Force two-norm initial, final = 0.953382 0.231136 Force max component initial, final = 0.920055 0.178128 Final line search alpha, max atom move = 1.68307e-07 2.99802e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031641 | 0.031641 | 0.031641 | 0.0 | 74.32 Neigh | 0.0066566 | 0.0066566 | 0.0066566 | 0.0 | 15.63 Comm | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.00285 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 7776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7776 -330.2785 -330.2785 -143.89659 157.27514 35.670672 -624.63559 -330.2785 0 7800 -330.28522 -330.28522 229.02644 485.64848 162.8767 38.55414 -330.28522 0 7826 -330.28794 -330.28794 27.683268 10.735678 45.443453 26.870673 -330.28794 0 Loop time of 0.072902 on 1 procs for 50 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.278499815 -330.287939939 -330.287939939 Force two-norm initial, final = 0.839104 0.0754451 Force max component initial, final = 0.774898 0.0563638 Final line search alpha, max atom move = 1.3536e-06 7.62939e-08 Iterations, force evaluations = 50 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046959 | 0.046959 | 0.046959 | 0.0 | 64.41 Neigh | 0.018638 | 0.018638 | 0.018638 | 0.0 | 25.57 Comm | 0.0027432 | 0.0027432 | 0.0027432 | 0.0 | 3.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004489 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 7826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7826 -330.3602 -330.3602 -220.83999 -44.329209 50.936953 -669.12771 -330.3602 0 7900 -330.36871 -330.36871 1.7444002 -16.540279 5.0041608 16.769319 -330.36871 0 7908 -330.36889 -330.36889 17.993698 26.973357 19.295975 7.7117614 -330.36889 0 Loop time of 0.111723 on 1 procs for 82 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.36020497 -330.368886886 -330.368886886 Force two-norm initial, final = 0.862477 0.0613644 Force max component initial, final = 0.829873 0.0334369 Final line search alpha, max atom move = 2.29469e-06 7.67275e-08 Iterations, force evaluations = 82 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069896 | 0.069896 | 0.069896 | 0.0 | 62.56 Neigh | 0.030612 | 0.030612 | 0.030612 | 0.0 | 27.40 Comm | 0.0042572 | 0.0042572 | 0.0042572 | 0.0 | 3.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.07 Other | | 0.006858 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7908 -330.43237 -330.43237 -226.31184 -106.18707 51.955059 -624.7035 -330.43237 0 7923 -330.43589 -330.43589 16.045871 15.051357 6.7848081 26.301448 -330.43589 0 Loop time of 0.0403152 on 1 procs for 15 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.432366033 -330.435887822 -330.435887822 Force two-norm initial, final = 0.812406 0.0607841 Force max component initial, final = 0.774538 0.0326183 Final line search alpha, max atom move = 2.33899e-06 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028834 | 0.028834 | 0.028834 | 0.0 | 71.52 Neigh | 0.0069001 | 0.0069001 | 0.0069001 | 0.0 | 17.12 Comm | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.10 Other | | 0.003102 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 7923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7923 -330.4827 -330.4827 -195.39788 -180.84842 68.489997 -473.8352 -330.4827 0 7946 -330.48628 -330.48628 81.269958 69.674134 48.976737 125.159 -330.48628 0 Loop time of 0.042243 on 1 procs for 23 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.482701519 -330.48628034 -330.48628034 Force two-norm initial, final = 0.65907 0.193347 Force max component initial, final = 0.587324 0.155161 Final line search alpha, max atom move = 2.72344e-07 4.2257e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02841 | 0.02841 | 0.02841 | 0.0 | 67.25 Neigh | 0.0093908 | 0.0093908 | 0.0093908 | 0.0 | 22.23 Comm | 0.001528 | 0.001528 | 0.001528 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.10 Other | | 0.002871 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7946 -330.51357 -330.51357 -70.301702 -155.66633 148.36962 -203.6084 -330.51357 0 7988 -330.51743 -330.51743 28.774788 18.343335 75.110933 -7.1299048 -330.51743 0 Loop time of 0.0688651 on 1 procs for 42 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.513571 -330.517429262 -330.517429262 Force two-norm initial, final = 0.390033 0.107718 Force max component initial, final = 0.2523 0.0930468 Final line search alpha, max atom move = 7.35167e-07 6.84049e-08 Iterations, force evaluations = 42 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047014 | 0.047014 | 0.047014 | 0.0 | 68.27 Neigh | 0.014396 | 0.014396 | 0.014396 | 0.0 | 20.90 Comm | 0.0024562 | 0.0024562 | 0.0024562 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.004941 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 7988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7988 -330.52405 -330.52405 -41.799139 -203.09175 215.78011 -138.08577 -330.52405 0 7990 -330.52414 -330.52414 109.57617 71.601629 136.10433 121.02256 -330.52414 0 Loop time of 0.0154991 on 1 procs for 2 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.524045054 -330.524142652 -330.524142652 Force two-norm initial, final = 0.410721 0.251686 Force max component initial, final = 0.267349 0.168563 Final line search alpha, max atom move = 1.4326e-07 2.41483e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013677 | 0.013677 | 0.013677 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001376 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 7990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7990 -330.51121 -330.51121 129.28849 -107.49605 302.57563 192.7859 -330.51121 0 8000 -330.51156 -330.51156 20.519386 22.803269 7.396557 31.358332 -330.51156 0 8018 -330.51173 -330.51173 105.48337 33.159711 119.5163 163.77409 -330.51173 0 Loop time of 0.0611112 on 1 procs for 28 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.511210294 -330.511727231 -330.511727231 Force two-norm initial, final = 0.466785 0.256617 Force max component initial, final = 0.374831 0.202885 Final line search alpha, max atom move = 1.88022e-07 3.8147e-08 Iterations, force evaluations = 28 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040939 | 0.040939 | 0.040939 | 0.0 | 66.99 Neigh | 0.013688 | 0.013688 | 0.013688 | 0.0 | 22.40 Comm | 0.0022709 | 0.0022709 | 0.0022709 | 0.0 | 3.72 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.05 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.09 Other | | 0.004127 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 8018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8018 -330.4814 -330.4814 260.60528 96.002217 182.5276 503.28602 -330.4814 0 8027 -330.48231 -330.48231 13.210038 30.980597 -14.944503 23.594019 -330.48231 0 Loop time of 0.0240889 on 1 procs for 9 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.481400899 -330.482307695 -330.482307695 Force two-norm initial, final = 0.683876 0.0733989 Force max component initial, final = 0.623484 0.0383941 Final line search alpha, max atom move = 1.97036e-06 7.56502e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017354 | 0.017354 | 0.017354 | 0.0 | 72.04 Neigh | 0.0043097 | 0.0043097 | 0.0043097 | 0.0 | 17.89 Comm | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.001577 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 12 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 : 8027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8027 -330.44867 -330.44867 121.39178 -96.335528 153.14946 307.3614 -330.44867 0 8044 -330.44992 -330.44992 33.051928 22.447421 27.464656 49.243706 -330.44992 0 Loop time of 0.035533 on 1 procs for 17 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.448667123 -330.449921857 -330.449921857 Force two-norm initial, final = 0.453278 0.0827108 Force max component initial, final = 0.380861 0.0610125 Final line search alpha, max atom move = 1.25047e-06 7.62939e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023899 | 0.023899 | 0.023899 | 0.0 | 67.26 Neigh | 0.0079601 | 0.0079601 | 0.0079601 | 0.0 | 22.40 Comm | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002345 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 8044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8044 -330.40901 -330.40901 188.24291 -64.824707 190.31536 439.23806 -330.40901 0 8066 -330.41106 -330.41106 59.334597 37.663148 108.07077 32.269874 -330.41106 0 Loop time of 0.0504341 on 1 procs for 22 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.409005076 -330.411060398 -330.411060398 Force two-norm initial, final = 0.618443 0.150549 Force max component initial, final = 0.544324 0.133945 Final line search alpha, max atom move = 2.84797e-07 3.8147e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033476 | 0.033476 | 0.033476 | 0.0 | 66.38 Neigh | 0.011508 | 0.011508 | 0.011508 | 0.0 | 22.82 Comm | 0.0018544 | 0.0018544 | 0.0018544 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003551 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8066 -330.36926 -330.36926 233.45314 -25.723754 256.42328 469.65989 -330.36926 0 8080 -330.3712 -330.3712 44.644806 53.720174 36.457789 43.756457 -330.3712 0 Loop time of 0.0309801 on 1 procs for 14 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.369257424 -330.371195188 -330.371195188 Force two-norm initial, final = 0.679838 0.110971 Force max component initial, final = 0.582106 0.0666103 Final line search alpha, max atom move = 5.31442e-07 3.53995e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021901 | 0.021901 | 0.021901 | 0.0 | 70.69 Neigh | 0.0058641 | 0.0058641 | 0.0058641 | 0.0 | 18.93 Comm | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002126 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 16 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 : 8080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8080 -330.33189 -330.33189 215.13605 -4.0211424 168.77475 480.65455 -330.33189 0 8094 -330.33453 -330.33453 41.818301 90.404343 2.1610802 32.889479 -330.33453 0 Loop time of 0.0338731 on 1 procs for 14 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.331894932 -330.334530468 -330.334530468 Force two-norm initial, final = 0.656906 0.137101 Force max component initial, final = 0.595851 0.112115 Final line search alpha, max atom move = 3.40248e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022314 | 0.022314 | 0.022314 | 0.0 | 65.87 Neigh | 0.00809 | 0.00809 | 0.00809 | 0.0 | 23.88 Comm | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002176 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 18 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 : 8094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8094 -330.30138 -330.30138 190.35061 36.185172 112.31854 422.54811 -330.30138 0 8100 -330.3032 -330.3032 139.4654 98.733354 111.49671 208.16613 -330.3032 0 8108 -330.30395 -330.30395 59.694277 39.618957 39.782424 99.681451 -330.30395 0 Loop time of 0.0370932 on 1 procs for 14 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.301384359 -330.303954665 -330.303954665 Force two-norm initial, final = 0.570546 0.165809 Force max component initial, final = 0.523917 0.123585 Final line search alpha, max atom move = 3.0867e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0244 | 0.0244 | 0.0244 | 0.0 | 65.78 Neigh | 0.0088508 | 0.0088508 | 0.0088508 | 0.0 | 23.86 Comm | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.10 Other | | 0.002453 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 22 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 : 8108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8108 -330.27939 -330.27939 176.15358 -4.3143185 123.47027 409.30479 -330.27939 0 8135 -330.28257 -330.28257 23.380469 72.015468 -13.496635 11.622575 -330.28257 0 Loop time of 0.0486062 on 1 procs for 27 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.279387783 -330.282569462 -330.282569462 Force two-norm initial, final = 0.553445 0.0975568 Force max component initial, final = 0.50757 0.0893308 Final line search alpha, max atom move = 1.02072e-06 9.11821e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030609 | 0.030609 | 0.030609 | 0.0 | 62.97 Neigh | 0.013173 | 0.013173 | 0.013173 | 0.0 | 27.10 Comm | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.002954 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 34 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 : 8135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8135 -330.26884 -330.26884 101.0472 49.490476 38.076661 215.57447 -330.26884 0 8151 -330.2693 -330.2693 43.679821 65.892375 79.902322 -14.755233 -330.2693 0 Loop time of 0.0369561 on 1 procs for 16 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.268843382 -330.269295472 -330.269295472 Force two-norm initial, final = 0.284874 0.136151 Force max component initial, final = 0.267377 0.0991192 Final line search alpha, max atom move = 3.84859e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024295 | 0.024295 | 0.024295 | 0.0 | 65.74 Neigh | 0.0085869 | 0.0085869 | 0.0085869 | 0.0 | 23.24 Comm | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 4.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002517 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 22 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 : 8151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8151 -330.26579 -330.26579 84.66097 66.138054 100.66835 87.176507 -330.26579 0 8152 -330.26579 -330.26579 84.66097 66.138054 100.66835 87.176507 -330.26579 0 Loop time of 0.0151498 on 1 procs for 1 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.265792484 -330.265792484 -330.265792484 Force two-norm initial, final = 0.192811 0.192811 Force max component initial, final = 0.124866 0.124866 Final line search alpha, max atom move = 3.05502e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012705 | 0.012705 | 0.012705 | 0.0 | 83.86 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 4.90 Comm | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001248 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8152 -330.27276 -330.27276 88.486937 91.683309 89.300645 84.476858 -330.27276 0 8153 -330.27276 -330.27276 88.486937 91.683309 89.300645 84.476858 -330.27276 0 Loop time of 0.015583 on 1 procs for 1 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.272763468 -330.272763468 -330.272763468 Force two-norm initial, final = 0.19545 0.19545 Force max component initial, final = 0.113722 0.113722 Final line search alpha, max atom move = 1.67721e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013145 | 0.013145 | 0.013145 | 0.0 | 84.35 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 4.65 Comm | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001238 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8153 -330.28946 -330.28946 54.634824 137.26012 48.267584 -21.623237 -330.28946 0 8156 -330.28947 -330.28947 20.393429 30.019777 13.102458 18.058053 -330.28947 0 Loop time of 0.0214231 on 1 procs for 3 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.28945838 -330.289471213 -330.289471213 Force two-norm initial, final = 0.185231 0.0561563 Force max component initial, final = 0.170254 0.0372333 Final line search alpha, max atom move = 2.80542e-06 1.04455e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017712 | 0.017712 | 0.017712 | 0.0 | 82.68 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 4.93 Comm | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.14 Other | | 0.001947 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8156 -330.31397 -330.31397 -49.972732 84.44087 -52.590791 -181.76827 -330.31397 0 8165 -330.31455 -330.31455 14.569734 13.119467 19.970213 10.619522 -330.31455 0 Loop time of 0.023072 on 1 procs for 9 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.313967506 -330.314550922 -330.314550922 Force two-norm initial, final = 0.273587 0.0448251 Force max component initial, final = 0.225468 0.0247704 Final line search alpha, max atom move = 3.76388e-06 9.32329e-08 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017461 | 0.017461 | 0.017461 | 0.0 | 75.68 Neigh | 0.003129 | 0.003129 | 0.003129 | 0.0 | 13.56 Comm | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.001642 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8165 -330.3452 -330.3452 -87.733278 69.236091 -67.041743 -265.39418 -330.3452 0 8184 -330.34626 -330.34626 32.065198 -5.1138374 49.801044 51.508389 -330.34626 0 Loop time of 0.0353329 on 1 procs for 19 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.345204521 -330.346256051 -330.346256051 Force two-norm initial, final = 0.366022 0.0913624 Force max component initial, final = 0.329173 0.0638926 Final line search alpha, max atom move = 9.85844e-07 6.29881e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025644 | 0.025644 | 0.025644 | 0.0 | 72.58 Neigh | 0.0060408 | 0.0060408 | 0.0060408 | 0.0 | 17.10 Comm | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002416 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 8184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8184 -330.3811 -330.3811 -94.960756 48.458165 -56.610714 -276.72972 -330.3811 0 8194 -330.38196 -330.38196 29.532659 35.208177 28.154752 25.235048 -330.38196 0 Loop time of 0.0310321 on 1 procs for 10 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.381100596 -330.381962323 -330.381962323 Force two-norm initial, final = 0.374084 0.079134 Force max component initial, final = 0.343187 0.0436538 Final line search alpha, max atom move = 1.24261e-06 5.42446e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022936 | 0.022936 | 0.022936 | 0.0 | 73.91 Neigh | 0.0046158 | 0.0046158 | 0.0046158 | 0.0 | 14.87 Comm | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002362 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 8194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8194 -330.41776 -330.41776 -107.1172 86.576023 -92.200509 -315.72711 -330.41776 0 8200 -330.41936 -330.41936 341.87982 292.68258 480.10891 252.84798 -330.41936 0 8210 -330.41989 -330.41989 75.702603 78.497626 84.226615 64.383569 -330.41989 0 Loop time of 0.033673 on 1 procs for 16 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.417764035 -330.419886945 -330.419886945 Force two-norm initial, final = 0.449152 0.172449 Force max component initial, final = 0.391498 0.104428 Final line search alpha, max atom move = 2.24413e-07 2.34349e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024261 | 0.024261 | 0.024261 | 0.0 | 72.05 Neigh | 0.0059681 | 0.0059681 | 0.0059681 | 0.0 | 17.72 Comm | 0.001159 | 0.001159 | 0.001159 | 0.0 | 3.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.00224 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8210 -330.45503 -330.45503 -53.700289 145.48921 -50.788619 -255.80146 -330.45503 0 8250 -330.45704 -330.45704 43.526371 7.7215789 38.800341 84.057194 -330.45704 0 Loop time of 0.0724001 on 1 procs for 40 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.455032635 -330.457035442 -330.457035442 Force two-norm initial, final = 0.385555 0.117224 Force max component initial, final = 0.317129 0.104225 Final line search alpha, max atom move = 7.32009e-07 7.62939e-08 Iterations, force evaluations = 40 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052432 | 0.052432 | 0.052432 | 0.0 | 72.42 Neigh | 0.011937 | 0.011937 | 0.011937 | 0.0 | 16.49 Comm | 0.0025554 | 0.0025554 | 0.0025554 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.07 Other | | 0.005424 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 8250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8250 -330.48637 -330.48637 -53.851617 108.67228 -104.02637 -166.20076 -330.48637 0 8266 -330.48723 -330.48723 -23.432555 -15.030366 -26.971913 -28.295385 -330.48723 0 Loop time of 0.027051 on 1 procs for 16 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.486370525 -330.487227328 -330.487227328 Force two-norm initial, final = 0.29657 0.0586342 Force max component initial, final = 0.206026 0.035078 Final line search alpha, max atom move = 2.53737e-06 8.90059e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02211 | 0.02211 | 0.02211 | 0.0 | 81.74 Neigh | 0.002157 | 0.002157 | 0.002157 | 0.0 | 7.97 Comm | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.00198 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 8266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8266 -330.5047 -330.5047 -67.830249 126.39386 -167.88907 -161.99554 -330.5047 0 8271 -330.50475 -330.50475 41.364455 62.47565 53.862068 7.7556473 -330.50475 0 Loop time of 0.02035 on 1 procs for 5 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.504698297 -330.504753332 -330.504753332 Force two-norm initial, final = 0.331923 0.111452 Force max component initial, final = 0.208111 0.0774199 Final line search alpha, max atom move = 6.11367e-07 4.7332e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016432 | 0.016432 | 0.016432 | 0.0 | 80.74 Neigh | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 8.15 Comm | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001588 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 8271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8271 -330.50441 -330.50441 63.929148 229.97681 -68.654888 30.465522 -330.50441 0 8274 -330.50442 -330.50442 59.270543 95.18641 27.413529 55.211689 -330.50442 0 Loop time of 0.017231 on 1 procs for 3 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.504405876 -330.504420014 -330.504420014 Force two-norm initial, final = 0.301938 0.144927 Force max component initial, final = 0.285044 0.117958 Final line search alpha, max atom move = 4.63202e-07 5.46383e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015528 | 0.015528 | 0.015528 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001254 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8274 -330.4826 -330.4826 153.7236 272.25428 -68.258155 257.17468 -330.4826 0 8281 -330.48283 -330.48283 83.361781 138.44897 101.09004 10.546328 -330.48283 0 Loop time of 0.029758 on 1 procs for 7 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.482601226 -330.482831415 -330.482831415 Force two-norm initial, final = 0.475379 0.213762 Force max component initial, final = 0.337446 0.171591 Final line search alpha, max atom move = 2.70899e-07 4.64837e-08 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023108 | 0.023108 | 0.023108 | 0.0 | 77.65 Neigh | 0.0032887 | 0.0032887 | 0.0032887 | 0.0 | 11.05 Comm | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002396 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 8281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8281 -330.43826 -330.43826 240.64938 294.02226 34.79221 393.13367 -330.43826 0 8298 -330.43962 -330.43962 29.490847 27.250061 47.003766 14.218715 -330.43962 0 Loop time of 0.031383 on 1 procs for 17 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438257064 -330.439618952 -330.439618952 Force two-norm initial, final = 0.625639 0.0740763 Force max component initial, final = 0.487305 0.0582848 Final line search alpha, max atom move = 1.51881e-06 8.85238e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023428 | 0.023428 | 0.023428 | 0.0 | 74.65 Neigh | 0.0047705 | 0.0047705 | 0.0047705 | 0.0 | 15.20 Comm | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002151 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 8298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8298 -330.37437 -330.37437 229.81577 127.09903 6.6734135 555.67485 -330.37437 0 8300 -330.37454 -330.37454 -28.24307 4.6099479 19.79066 -109.12982 -330.37454 0 8329 -330.37805 -330.37805 16.449134 18.808949 10.733286 19.805167 -330.37805 0 Loop time of 0.045095 on 1 procs for 31 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.374372307 -330.378054104 -330.378054104 Force two-norm initial, final = 0.739754 0.0390154 Force max component initial, final = 0.688927 0.0245512 Final line search alpha, max atom move = 6.08439e-06 1.49379e-07 Iterations, force evaluations = 31 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031722 | 0.031722 | 0.031722 | 0.0 | 70.35 Neigh | 0.008822 | 0.008822 | 0.008822 | 0.0 | 19.56 Comm | 0.001591 | 0.001591 | 0.001591 | 0.0 | 3.53 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.07 Other | | 0.002907 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 8329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8329 -330.29846 -330.29846 235.90733 42.769996 -7.2943226 672.2463 -330.29846 0 8338 -330.30175 -330.30175 34.035047 30.022711 29.783176 42.299253 -330.30175 0 Loop time of 0.0327189 on 1 procs for 9 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.298456647 -330.301747761 -330.301747761 Force two-norm initial, final = 0.867338 0.106059 Force max component initial, final = 0.833635 0.0524407 Final line search alpha, max atom move = 7.02828e-07 3.68568e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023665 | 0.023665 | 0.023665 | 0.0 | 72.33 Neigh | 0.0053806 | 0.0053806 | 0.0053806 | 0.0 | 16.45 Comm | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002577 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8338 -330.21093 -330.21093 262.07969 -20.062689 28.871828 777.42994 -330.21093 0 8392 -330.22078 -330.22078 15.127981 16.328435 15.645792 13.409717 -330.22078 0 Loop time of 0.087991 on 1 procs for 54 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.210926064 -330.220780648 -330.220780648 Force two-norm initial, final = 1.00429 0.0388292 Force max component initial, final = 0.964283 0.0202633 Final line search alpha, max atom move = 6.42497e-06 1.30191e-07 Iterations, force evaluations = 54 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055442 | 0.055442 | 0.055442 | 0.0 | 63.01 Neigh | 0.023617 | 0.023617 | 0.023617 | 0.0 | 26.84 Comm | 0.0032969 | 0.0032969 | 0.0032969 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.06 Other | | 0.005579 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8392 -330.13001 -330.13001 242.59946 -74.764836 33.194238 769.36899 -330.13001 0 8400 -330.13432 -330.13432 -81.509241 -115.93399 -103.17541 -25.41833 -330.13432 0 8430 -330.1358 -330.1358 35.397506 43.715829 29.109652 33.367038 -330.1358 0 Loop time of 0.06569 on 1 procs for 38 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.13000801 -330.135799415 -330.135799415 Force two-norm initial, final = 0.997256 0.0891608 Force max component initial, final = 0.954542 0.054267 Final line search alpha, max atom move = 1.13856e-06 6.17863e-08 Iterations, force evaluations = 38 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041475 | 0.041475 | 0.041475 | 0.0 | 63.14 Neigh | 0.017501 | 0.017501 | 0.017501 | 0.0 | 26.64 Comm | 0.0025239 | 0.0025239 | 0.0025239 | 0.0 | 3.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.07 Other | | 0.004122 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 44 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 : 8430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8430 -330.04791 -330.04791 270.35385 -46.076045 60.5655 796.57209 -330.04791 0 8470 -330.05458 -330.05458 48.506463 39.302161 84.389455 21.827773 -330.05458 0 Loop time of 0.0665879 on 1 procs for 40 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.047910575 -330.054575917 -330.054575917 Force two-norm initial, final = 1.02868 0.124158 Force max component initial, final = 0.98855 0.104763 Final line search alpha, max atom move = 4.42669e-07 4.63753e-08 Iterations, force evaluations = 40 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042545 | 0.042545 | 0.042545 | 0.0 | 63.89 Neigh | 0.017194 | 0.017194 | 0.017194 | 0.0 | 25.82 Comm | 0.0025833 | 0.0025833 | 0.0025833 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.07 Other | | 0.004217 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 44 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 : 8470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8470 -329.97579 -329.97579 291.14663 -11.291332 125.12252 759.60871 -329.97579 0 8500 -329.98149 -329.98149 -206.30182 -267.44505 15.215151 -366.67556 -329.98149 0 8544 -329.98496 -329.98496 20.975061 10.899493 31.379989 20.645701 -329.98496 0 Loop time of 0.103462 on 1 procs for 74 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.975788302 -329.984958501 -329.984958501 Force two-norm initial, final = 0.985102 0.0531783 Force max component initial, final = 0.942955 0.0389659 Final line search alpha, max atom move = 2.90267e-06 1.13105e-07 Iterations, force evaluations = 74 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067893 | 0.067893 | 0.067893 | 0.0 | 65.62 Neigh | 0.025362 | 0.025362 | 0.025362 | 0.0 | 24.51 Comm | 0.003659 | 0.003659 | 0.003659 | 0.0 | 3.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.08 Other | | 0.006451 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 57 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 : 8544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8544 -329.92089 -329.92089 252.86395 -3.1201624 75.061533 686.65048 -329.92089 0 8565 -329.92496 -329.92496 9.4500628 11.966644 11.488097 4.8954474 -329.92496 0 Loop time of 0.0480881 on 1 procs for 21 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.92089284 -329.924961772 -329.924961772 Force two-norm initial, final = 0.88429 0.0477043 Force max component initial, final = 0.852693 0.0148673 Final line search alpha, max atom move = 5.13167e-06 7.62939e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032916 | 0.032916 | 0.032916 | 0.0 | 68.45 Neigh | 0.010011 | 0.010011 | 0.010011 | 0.0 | 20.82 Comm | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.07 Other | | 0.003362 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 22 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 : 8565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8565 -329.87454 -329.87454 208.36823 0.67459287 50.710928 573.71918 -329.87454 0 8600 -329.87846 -329.87846 -99.011025 -150.69094 -169.40619 23.064046 -329.87846 0 8651 -329.87975 -329.87975 22.34165 32.454526 8.1409304 26.429495 -329.87975 0 Loop time of 0.134672 on 1 procs for 86 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.874537518 -329.879750805 -329.879750805 Force two-norm initial, final = 0.737883 0.0572437 Force max component initial, final = 0.712691 0.0403307 Final line search alpha, max atom move = 3.78341e-06 1.52588e-07 Iterations, force evaluations = 86 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085497 | 0.085497 | 0.085497 | 0.0 | 63.49 Neigh | 0.03522 | 0.03522 | 0.03522 | 0.0 | 26.15 Comm | 0.0050163 | 0.0050163 | 0.0050163 | 0.0 | 3.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.08 Other | | 0.008818 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 8651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8651 -329.84286 -329.84286 175.90391 13.96319 39.220835 474.5277 -329.84286 0 8667 -329.84458 -329.84458 15.434565 30.311291 30.720875 -14.728472 -329.84458 0 Loop time of 0.0387759 on 1 procs for 16 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.842864753 -329.844578891 -329.844578891 Force two-norm initial, final = 0.61005 0.0734956 Force max component initial, final = 0.58963 0.0381828 Final line search alpha, max atom move = 1.82471e-06 6.96725e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025101 | 0.025101 | 0.025101 | 0.0 | 64.73 Neigh | 0.009903 | 0.009903 | 0.009903 | 0.0 | 25.54 Comm | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.00232 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 26 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 : 8667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8667 -329.81838 -329.81838 128.13091 9.9331626 52.986739 321.47282 -329.81838 0 8684 -329.82015 -329.82015 5.2579274 -19.613823 -16.837379 52.224984 -329.82015 0 Loop time of 0.0416679 on 1 procs for 17 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.818380392 -329.820154932 -329.820154932 Force two-norm initial, final = 0.427436 0.0913787 Force max component initial, final = 0.399534 0.0649086 Final line search alpha, max atom move = 1.2785e-06 8.29854e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026019 | 0.026019 | 0.026019 | 0.0 | 62.44 Neigh | 0.011576 | 0.011576 | 0.011576 | 0.0 | 27.78 Comm | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Other | | 0.002494 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 27 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 : 8684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8684 -329.80418 -329.80418 77.67647 -33.677849 -3.3847492 270.09201 -329.80418 0 8700 -329.80518 -329.80518 261.10874 353.96075 224.16512 205.20035 -329.80518 0 8755 -329.80723 -329.80723 -2.8799807 -16.088124 1.1895315 6.2586499 -329.80723 0 Loop time of 0.095355 on 1 procs for 71 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.804176578 -329.807231759 -329.807231759 Force two-norm initial, final = 0.351155 0.0338243 Force max component initial, final = 0.335736 0.0200011 Final line search alpha, max atom move = 8.35418e-06 1.67093e-07 Iterations, force evaluations = 71 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065379 | 0.065379 | 0.065379 | 0.0 | 68.56 Neigh | 0.020486 | 0.020486 | 0.020486 | 0.0 | 21.48 Comm | 0.003304 | 0.003304 | 0.003304 | 0.0 | 3.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.07 Other | | 0.006103 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8755 -329.8002 -329.8002 30.782654 -21.024969 6.5578011 106.81513 -329.8002 0 8756 -329.8002 -329.8002 30.782654 -21.024969 6.5578011 106.81513 -329.8002 0 Loop time of 0.0199211 on 1 procs for 1 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.800198886 -329.800198886 -329.800198886 Force two-norm initial, final = 0.14289 0.14289 Force max component initial, final = 0.132791 0.132791 Final line search alpha, max atom move = 5.74542e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016875 | 0.016875 | 0.016875 | 0.0 | 84.71 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 3.67 Comm | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.19 Other | | 0.001704 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 8756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8756 -329.80086 -329.80086 28.112021 -16.589539 3.7160179 97.209585 -329.80086 0 8759 -329.80087 -329.80087 19.301913 17.57258 20.864368 19.46879 -329.80087 0 Loop time of 0.0215502 on 1 procs for 3 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.800864918 -329.800869244 -329.800869244 Force two-norm initial, final = 0.130174 0.059686 Force max component initial, final = 0.120849 0.0259391 Final line search alpha, max atom move = 1.88504e-06 4.88963e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017011 | 0.017011 | 0.017011 | 0.0 | 78.94 Neigh | 0.0021803 | 0.0021803 | 0.0021803 | 0.0 | 10.12 Comm | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.13 Other | | 0.001672 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 8759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8759 -329.80916 -329.80916 -19.262737 31.147227 9.9708442 -98.906281 -329.80916 0 8761 -329.80918 -329.80918 29.907227 41.915619 33.903809 13.902252 -329.80918 0 Loop time of 0.0180309 on 1 procs for 2 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.809163063 -329.809175296 -329.809175296 Force two-norm initial, final = 0.131956 0.0736512 Force max component initial, final = 0.12296 0.0521055 Final line search alpha, max atom move = 1.23395e-06 6.42956e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014498 | 0.014498 | 0.014498 | 0.0 | 80.41 Neigh | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 5.75 Comm | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001962 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8761 -329.82502 -329.82502 -42.433222 63.621918 15.130552 -206.05213 -329.82502 0 8771 -329.8254 -329.8254 5.0630729 -8.6726749 11.614061 12.247833 -329.8254 0 Loop time of 0.0274549 on 1 procs for 10 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.825019809 -329.825397551 -329.825397551 Force two-norm initial, final = 0.27776 0.0355624 Force max component initial, final = 0.256151 0.0152273 Final line search alpha, max atom move = 5.01034e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01881 | 0.01881 | 0.01881 | 0.0 | 68.51 Neigh | 0.0059834 | 0.0059834 | 0.0059834 | 0.0 | 21.79 Comm | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.001654 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8771 -329.84933 -329.84933 -101.07844 16.754166 -15.075175 -304.9143 -329.84933 0 8781 -329.85014 -329.85014 38.114424 42.326262 33.497044 38.519965 -329.85014 0 Loop time of 0.0268149 on 1 procs for 10 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.849327418 -329.850135102 -329.850135102 Force two-norm initial, final = 0.393573 0.0949376 Force max component initial, final = 0.379021 0.0526013 Final line search alpha, max atom move = 9.11417e-07 4.79417e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019644 | 0.019644 | 0.019644 | 0.0 | 73.26 Neigh | 0.0044274 | 0.0044274 | 0.0044274 | 0.0 | 16.51 Comm | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.22 Other | | 0.001763 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 8781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8781 -329.88236 -329.88236 -104.27228 60.632752 -1.4296306 -372.01997 -329.88236 0 8800 -329.88521 -329.88521 73.288766 85.485265 76.830569 57.550465 -329.88521 0 8820 -329.8857 -329.8857 -2.8973717 -7.2379108 -13.834809 12.380604 -329.8857 0 Loop time of 0.0717399 on 1 procs for 39 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.882355021 -329.885703109 -329.885703109 Force two-norm initial, final = 0.492973 0.034551 Force max component initial, final = 0.462355 0.0171908 Final line search alpha, max atom move = 8.87613e-06 1.52588e-07 Iterations, force evaluations = 39 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046071 | 0.046071 | 0.046071 | 0.0 | 64.22 Neigh | 0.018481 | 0.018481 | 0.018481 | 0.0 | 25.76 Comm | 0.0026636 | 0.0026636 | 0.0026636 | 0.0 | 3.71 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.09 Other | | 0.004441 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8820 -329.92934 -329.92934 -188.88094 -2.6016279 -57.293953 -506.74725 -329.92934 0 8830 -329.931 -329.931 49.067115 55.663481 41.070276 50.467588 -329.931 0 Loop time of 0.0268812 on 1 procs for 10 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.929337971 -329.930997183 -329.930997183 Force two-norm initial, final = 0.651198 0.123652 Force max component initial, final = 0.62967 0.0691397 Final line search alpha, max atom move = 6.90651e-07 4.77514e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018477 | 0.018477 | 0.018477 | 0.0 | 68.74 Neigh | 0.0058494 | 0.0058494 | 0.0058494 | 0.0 | 21.76 Comm | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.07 Other | | 0.001589 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 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 : 8830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8830 -329.98266 -329.98266 -164.0179 49.434703 -7.0099376 -534.47845 -329.98266 0 8867 -329.99019 -329.99019 20.106864 -6.3766661 18.217827 48.479432 -329.99019 0 Loop time of 0.0635741 on 1 procs for 37 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.982660239 -329.990191064 -329.990191064 Force two-norm initial, final = 0.705167 0.0717625 Force max component initial, final = 0.663936 0.0602292 Final line search alpha, max atom move = 2.01533e-06 1.21381e-07 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041589 | 0.041589 | 0.041589 | 0.0 | 65.42 Neigh | 0.015598 | 0.015598 | 0.015598 | 0.0 | 24.53 Comm | 0.002429 | 0.002429 | 0.002429 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.08 Other | | 0.003909 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 8867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8867 -330.05416 -330.05416 -209.35402 11.590594 -29.180433 -610.47221 -330.05416 0 8900 -330.06044 -330.06044 -23.611631 -137.53407 56.589876 10.109306 -330.06044 0 8936 -330.06149 -330.06149 27.893435 21.252063 16.4707 45.957543 -330.06149 0 Loop time of 0.0944629 on 1 procs for 69 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.054158866 -330.06148637 -330.06148637 Force two-norm initial, final = 0.788984 0.0859466 Force max component initial, final = 0.758087 0.0570771 Final line search alpha, max atom move = 8.44143e-07 4.81813e-08 Iterations, force evaluations = 69 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065405 | 0.065405 | 0.065405 | 0.0 | 69.24 Neigh | 0.019457 | 0.019457 | 0.019457 | 0.0 | 20.60 Comm | 0.0033443 | 0.0033443 | 0.0033443 | 0.0 | 3.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.08 Other | | 0.006168 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 50 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 : 8936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8936 -330.13549 -330.13549 -201.23086 78.337903 -22.480964 -659.54952 -330.13549 0 8947 -330.13877 -330.13877 47.50546 62.978866 44.046359 35.491156 -330.13877 0 Loop time of 0.026768 on 1 procs for 11 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.135487241 -330.13877213 -330.13877213 Force two-norm initial, final = 0.857171 0.133127 Force max component initial, final = 0.81873 0.0781385 Final line search alpha, max atom move = 4.88197e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019778 | 0.019778 | 0.019778 | 0.0 | 73.89 Neigh | 0.0042503 | 0.0042503 | 0.0042503 | 0.0 | 15.88 Comm | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001822 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 8947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8947 -330.21046 -330.21046 -170.29278 114.2875 15.434207 -640.60006 -330.21046 0 8970 -330.22021 -330.22021 30.823216 -15.078345 68.296461 39.251532 -330.22021 0 Loop time of 0.0404339 on 1 procs for 23 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.210460552 -330.220213388 -330.220213388 Force two-norm initial, final = 0.859045 0.117142 Force max component initial, final = 0.794969 0.0847345 Final line search alpha, max atom move = 7.91055e-07 6.70296e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028628 | 0.028628 | 0.028628 | 0.0 | 70.80 Neigh | 0.0078211 | 0.0078211 | 0.0078211 | 0.0 | 19.34 Comm | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.002593 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8970 -330.29122 -330.29122 -192.22746 -2.0536918 56.06198 -630.69067 -330.29122 0 9000 -330.30108 -330.30108 109.01625 133.02109 189.08056 4.9471035 -330.30108 0 9013 -330.30189 -330.30189 54.769034 99.205843 29.79702 35.304237 -330.30189 0 Loop time of 0.0689991 on 1 procs for 43 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.291220924 -330.301892202 -330.301892202 Force two-norm initial, final = 0.827492 0.145627 Force max component initial, final = 0.782431 0.123016 Final line search alpha, max atom move = 4.70855e-07 5.79226e-08 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041493 | 0.041493 | 0.041493 | 0.0 | 60.14 Neigh | 0.020747 | 0.020747 | 0.020747 | 0.0 | 30.07 Comm | 0.0027192 | 0.0027192 | 0.0027192 | 0.0 | 3.94 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.06 Other | | 0.00398 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 55 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 : 9013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9013 -330.36966 -330.36966 -176.40675 44.96541 39.277948 -613.46361 -330.36966 0 9039 -330.37462 -330.37462 52.967637 26.144387 55.779698 76.978826 -330.37462 0 Loop time of 0.055825 on 1 procs for 26 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.369661537 -330.374623128 -330.374623128 Force two-norm initial, final = 0.788947 0.144003 Force max component initial, final = 0.760797 0.0954952 Final line search alpha, max atom move = 3.78288e-07 3.61247e-08 Iterations, force evaluations = 26 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038238 | 0.038238 | 0.038238 | 0.0 | 68.50 Neigh | 0.01145 | 0.01145 | 0.01145 | 0.0 | 20.51 Comm | 0.0019968 | 0.0019968 | 0.0019968 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.11 Other | | 0.004078 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 9039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9039 -330.43153 -330.43153 -167.13076 -100.87163 90.741409 -491.26206 -330.43153 0 9049 -330.43342 -330.43342 33.507672 43.638999 44.262391 12.621626 -330.43342 0 Loop time of 0.0294511 on 1 procs for 10 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431531464 -330.433422791 -330.433422791 Force two-norm initial, final = 0.654353 0.102652 Force max component initial, final = 0.609077 0.0548553 Final line search alpha, max atom move = 6.22558e-07 3.41506e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021755 | 0.021755 | 0.021755 | 0.0 | 73.87 Neigh | 0.004514 | 0.004514 | 0.004514 | 0.0 | 15.33 Comm | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.00219 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9049 -330.4711 -330.4711 -142.45165 -131.81449 106.02941 -401.56988 -330.4711 0 9092 -330.47955 -330.47955 79.323508 108.16347 42.540033 87.267024 -330.47955 0 Loop time of 0.069561 on 1 procs for 43 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.471102138 -330.479553109 -330.479553109 Force two-norm initial, final = 0.568837 0.199545 Force max component initial, final = 0.497768 0.134044 Final line search alpha, max atom move = 2.64992e-07 3.55206e-08 Iterations, force evaluations = 43 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045238 | 0.045238 | 0.045238 | 0.0 | 65.03 Neigh | 0.016994 | 0.016994 | 0.016994 | 0.0 | 24.43 Comm | 0.0027163 | 0.0027163 | 0.0027163 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.07 Other | | 0.004562 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 9092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9092 -330.50008 -330.50008 -38.801358 -96.101489 151.6985 -172.00108 -330.50008 0 9100 -330.50091 -330.50091 -24.690668 -17.423059 -20.476808 -36.172138 -330.50091 0 9103 -330.50092 -330.50092 2.0226193 13.65355 -10.89969 3.3139977 -330.50092 0 Loop time of 0.024991 on 1 procs for 11 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.50007727 -330.500922365 -330.500922365 Force two-norm initial, final = 0.320202 0.0476804 Force max component initial, final = 0.213146 0.0169208 Final line search alpha, max atom move = 4.50888e-06 7.62939e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020285 | 0.020285 | 0.020285 | 0.0 | 81.17 Neigh | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 8.58 Comm | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 2.93 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001791 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9103 -330.49938 -330.49938 -34.553891 -180.82884 130.14627 -52.979106 -330.49938 0 9105 -330.49942 -330.49942 84.46361 51.558799 114.8886 86.943434 -330.49942 0 Loop time of 0.018049 on 1 procs for 2 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.499382131 -330.49942214 -330.49942214 Force two-norm initial, final = 0.28677 0.194039 Force max component initial, final = 0.224074 0.142327 Final line search alpha, max atom move = 1.81872e-07 2.58853e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015828 | 0.015828 | 0.015828 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001701 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 9105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9105 -330.47908 -330.47908 127.11017 -113.2056 275.61213 218.92397 -330.47908 0 9120 -330.47978 -330.47978 2.1690112 3.142709 36.806397 -33.442072 -330.47978 0 Loop time of 0.0352011 on 1 procs for 15 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.479082726 -330.4797832 -330.4797832 Force two-norm initial, final = 0.462853 0.0735992 Force max component initial, final = 0.341485 0.0455987 Final line search alpha, max atom move = 1.6807e-06 7.66379e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024871 | 0.024871 | 0.024871 | 0.0 | 70.65 Neigh | 0.0064583 | 0.0064583 | 0.0064583 | 0.0 | 18.35 Comm | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002563 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9120 -330.44628 -330.44628 161.34039 66.987833 83.671477 333.36186 -330.44628 0 9130 -330.44751 -330.44751 80.189201 38.373328 38.327415 163.86686 -330.44751 0 Loop time of 0.0276299 on 1 procs for 10 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.446277326 -330.447507465 -330.447507465 Force two-norm initial, final = 0.456397 0.223787 Force max component initial, final = 0.413087 0.203052 Final line search alpha, max atom move = 1.90412e-07 3.86634e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020348 | 0.020348 | 0.020348 | 0.0 | 73.64 Neigh | 0.0042953 | 0.0042953 | 0.0042953 | 0.0 | 15.55 Comm | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.002002 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9130 -330.40807 -330.40807 197.86551 -81.763582 188.26363 487.09648 -330.40807 0 9145 -330.40977 -330.40977 -24.896341 -54.151598 -31.148254 10.610829 -330.40977 0 Loop time of 0.0326109 on 1 procs for 15 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.408071856 -330.409774033 -330.409774033 Force two-norm initial, final = 0.664187 0.0873722 Force max component initial, final = 0.603641 0.067138 Final line search alpha, max atom move = 1.55366e-06 1.0431e-07 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024529 | 0.024529 | 0.024529 | 0.0 | 75.22 Neigh | 0.0046003 | 0.0046003 | 0.0046003 | 0.0 | 14.11 Comm | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002416 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9145 -330.36474 -330.36474 129.74439 -139.92555 107.70048 421.45825 -330.36474 0 9176 -330.3674 -330.3674 21.783666 29.024918 20.000667 16.325415 -330.3674 0 Loop time of 0.054615 on 1 procs for 31 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.364744737 -330.367402419 -330.367402419 Force two-norm initial, final = 0.587598 0.0620496 Force max component initial, final = 0.522417 0.0359914 Final line search alpha, max atom move = 2.11978e-06 7.62939e-08 Iterations, force evaluations = 31 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03528 | 0.03528 | 0.03528 | 0.0 | 64.60 Neigh | 0.013871 | 0.013871 | 0.013871 | 0.0 | 25.40 Comm | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.07 Other | | 0.003395 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9176 -330.32279 -330.32279 188.9425 -35.370571 141.92892 460.26914 -330.32279 0 9185 -330.32464 -330.32464 21.89799 6.9718487 10.350105 48.372017 -330.32464 0 Loop time of 0.0271201 on 1 procs for 9 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.322791087 -330.324640335 -330.324640335 Force two-norm initial, final = 0.624215 0.0880783 Force max component initial, final = 0.570596 0.0599601 Final line search alpha, max atom move = 1.23899e-06 7.42901e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018882 | 0.018882 | 0.018882 | 0.0 | 69.62 Neigh | 0.0054698 | 0.0054698 | 0.0054698 | 0.0 | 20.17 Comm | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001802 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 13 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 : 9185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9185 -330.28394 -330.28394 181.84315 -51.111012 113.92921 482.71126 -330.28394 0 9200 -330.28673 -330.28673 -45.716836 -52.227473 -64.930557 -19.992479 -330.28673 0 Loop time of 0.0323501 on 1 procs for 15 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.283940839 -330.286725948 -330.286725948 Force two-norm initial, final = 0.637147 0.121571 Force max component initial, final = 0.598527 0.0805263 Final line search alpha, max atom move = 7.09037e-07 5.70961e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022837 | 0.022837 | 0.022837 | 0.0 | 70.59 Neigh | 0.0062149 | 0.0062149 | 0.0062149 | 0.0 | 19.21 Comm | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002116 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 9200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9200 -330.25287 -330.25287 91.139206 -105.90435 18.509027 360.81294 -330.25287 0 9233 -330.25667 -330.25667 -6.9578504 5.425466 28.811404 -55.110421 -330.25667 0 Loop time of 0.047091 on 1 procs for 33 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.252872026 -330.256672013 -330.256672013 Force two-norm initial, final = 0.494114 0.0826645 Force max component initial, final = 0.44749 0.0683355 Final line search alpha, max atom move = 1.10563e-06 7.55538e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03416 | 0.03416 | 0.03416 | 0.0 | 72.54 Neigh | 0.0082064 | 0.0082064 | 0.0082064 | 0.0 | 17.43 Comm | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003123 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9233 -330.23287 -330.23287 96.01664 -34.352526 88.0562 234.34625 -330.23287 0 9241 -330.23344 -330.23344 4.887217 5.1780503 18.879015 -9.3954147 -330.23344 0 Loop time of 0.028307 on 1 procs for 8 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.232871999 -330.233437634 -330.233437634 Force two-norm initial, final = 0.325902 0.0590457 Force max component initial, final = 0.29068 0.0234197 Final line search alpha, max atom move = 3.25768e-06 7.62939e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020739 | 0.020739 | 0.020739 | 0.0 | 73.26 Neigh | 0.004432 | 0.004432 | 0.004432 | 0.0 | 15.66 Comm | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002166 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 12 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 : 9241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9241 -330.21955 -330.21955 75.067813 -17.218306 56.53513 185.88661 -330.21955 0 9242 -330.21955 -330.21955 75.067813 -17.218306 56.53513 185.88661 -330.21955 0 Loop time of 0.0183351 on 1 procs for 1 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.219546062 -330.219546062 -330.219546062 Force two-norm initial, final = 0.250384 0.250384 Force max component initial, final = 0.230597 0.230597 Final line search alpha, max atom move = 1.65427e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015104 | 0.015104 | 0.015104 | 0.0 | 82.38 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 5.79 Comm | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001591 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9242 -330.21615 -330.21615 111.42614 -16.775198 71.564887 279.48873 -330.21615 0 9264 -330.21766 -330.21766 103.74853 97.492576 31.13747 182.61553 -330.21766 0 Loop time of 0.046273 on 1 procs for 22 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.216152313 -330.217658177 -330.217658177 Force two-norm initial, final = 0.367239 0.266752 Force max component initial, final = 0.346712 0.226525 Final line search alpha, max atom move = 1.54285e-07 3.49494e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030659 | 0.030659 | 0.030659 | 0.0 | 66.26 Neigh | 0.01077 | 0.01077 | 0.01077 | 0.0 | 23.27 Comm | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.06 Other | | 0.0031 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 28 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 : 9264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9264 -330.22522 -330.22522 103.71243 122.84202 22.930719 165.36455 -330.22522 0 9265 -330.22522 -330.22522 103.71243 122.84202 22.930719 165.36455 -330.22522 0 Loop time of 0.019592 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.225218242 -330.225218242 -330.225218242 Force two-norm initial, final = 0.26223 0.26223 Force max component initial, final = 0.205142 0.205142 Final line search alpha, max atom move = 9.29771e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016137 | 0.016137 | 0.016137 | 0.0 | 82.36 Neigh | 0.001123 | 0.001123 | 0.001123 | 0.0 | 5.73 Comm | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001722 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9265 -330.24269 -330.24269 68.484074 167.12662 -6.374268 44.699865 -330.24269 0 9288 -330.24298 -330.24298 2.760153 -24.513375 9.7330519 23.060782 -330.24298 0 Loop time of 0.055181 on 1 procs for 23 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.2426868 -330.242982029 -330.242982029 Force two-norm initial, final = 0.220171 0.0464178 Force max component initial, final = 0.207328 0.0304062 Final line search alpha, max atom move = 5.01831e-06 1.52588e-07 Iterations, force evaluations = 23 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04118 | 0.04118 | 0.04118 | 0.0 | 74.63 Neigh | 0.0078349 | 0.0078349 | 0.0078349 | 0.0 | 14.20 Comm | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.10 Other | | 0.004221 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 9288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9288 -330.26862 -330.26862 -67.027103 29.067074 -38.291379 -191.857 -330.26862 0 9298 -330.26902 -330.26902 39.042564 54.987432 57.451306 4.6889533 -330.26902 0 Loop time of 0.0299499 on 1 procs for 10 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.268619711 -330.269022369 -330.269022369 Force two-norm initial, final = 0.25869 0.102845 Force max component initial, final = 0.23802 0.0712687 Final line search alpha, max atom move = 1.07051e-06 7.62939e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022287 | 0.022287 | 0.022287 | 0.0 | 74.41 Neigh | 0.0044658 | 0.0044658 | 0.0044658 | 0.0 | 14.91 Comm | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002156 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 9298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9298 -330.30089 -330.30089 -60.925709 110.06617 -7.7282112 -285.11509 -330.30089 0 9300 -330.30098 -330.30098 90.009698 124.71552 88.147239 57.166338 -330.30098 0 9301 -330.30098 -330.30098 90.009698 124.71552 88.147239 57.166338 -330.30098 0 Loop time of 0.025923 on 1 procs for 3 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.300892251 -330.30098317 -330.30098317 Force two-norm initial, final = 0.398637 0.23608 Force max component initial, final = 0.353677 0.154667 Final line search alpha, max atom move = 1.2332e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021828 | 0.021828 | 0.021828 | 0.0 | 84.20 Neigh | 0.00088 | 0.00088 | 0.00088 | 0.0 | 3.39 Comm | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 3.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002311 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9301 -330.33575 -330.33575 -30.116777 174.16163 9.4211671 -273.93312 -330.33575 0 9377 -330.34042 -330.34042 20.792991 19.838745 11.689192 30.851034 -330.34042 0 Loop time of 0.199007 on 1 procs for 76 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335751255 -330.340416949 -330.340416949 Force two-norm initial, final = 0.467278 0.0562867 Force max component initial, final = 0.339756 0.0382698 Final line search alpha, max atom move = 0.0326629 0.00125 Iterations, force evaluations = 76 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12733 | 0.12733 | 0.12733 | 0.0 | 63.98 Neigh | 0.05043 | 0.05043 | 0.05043 | 0.0 | 25.34 Comm | 0.0078523 | 0.0078523 | 0.0078523 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.09 Other | | 0.01323 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 122 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 : 9377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9377 -330.37982 -330.37982 -116.0855 74.44399 -89.328506 -333.37198 -330.37982 0 9391 -330.3812 -330.3812 51.712966 79.819752 39.453999 35.865146 -330.3812 0 Loop time of 0.0317819 on 1 procs for 14 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.379816535 -330.381197361 -330.381197361 Force two-norm initial, final = 0.456168 0.130809 Force max component initial, final = 0.413439 0.098963 Final line search alpha, max atom move = 3.97716e-07 3.93592e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02212 | 0.02212 | 0.02212 | 0.0 | 69.60 Neigh | 0.0065336 | 0.0065336 | 0.0065336 | 0.0 | 20.56 Comm | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.001996 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 9391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9391 -330.42003 -330.42003 -80.324382 146.56544 -76.870753 -310.66784 -330.42003 0 9400 -330.42148 -330.42148 68.459479 59.037425 119.72871 26.6123 -330.42148 0 9427 -330.4223 -330.4223 45.139288 24.880704 72.963269 37.573891 -330.4223 0 Loop time of 0.0569911 on 1 procs for 36 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.420030586 -330.42229938 -330.42229938 Force two-norm initial, final = 0.45248 0.115264 Force max component initial, final = 0.385212 0.0904703 Final line search alpha, max atom move = 4.54568e-07 4.11249e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03978 | 0.03978 | 0.03978 | 0.0 | 69.80 Neigh | 0.011219 | 0.011219 | 0.011219 | 0.0 | 19.68 Comm | 0.002001 | 0.002001 | 0.002001 | 0.0 | 3.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.06 Other | | 0.003939 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 9427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9427 -330.45672 -330.45672 -62.172562 122.82559 -56.160219 -253.18306 -330.45672 0 9436 -330.45743 -330.45743 16.043052 15.874483 22.262699 9.991974 -330.45743 0 Loop time of 0.0263021 on 1 procs for 9 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.456722982 -330.457433455 -330.457433455 Force two-norm initial, final = 0.372103 0.0498194 Force max component initial, final = 0.313893 0.0276004 Final line search alpha, max atom move = 3.14009e-06 8.66679e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019584 | 0.019584 | 0.019584 | 0.0 | 74.46 Neigh | 0.0039351 | 0.0039351 | 0.0039351 | 0.0 | 14.96 Comm | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001893 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9436 -330.4804 -330.4804 -47.361386 139.61227 -107.31135 -174.38507 -330.4804 0 9452 -330.48143 -330.48143 15.976072 4.2855076 -0.87479587 44.517504 -330.48143 0 Loop time of 0.031172 on 1 procs for 16 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.480400007 -330.481432577 -330.481432577 Force two-norm initial, final = 0.317356 0.075563 Force max component initial, final = 0.216182 0.0551931 Final line search alpha, max atom move = 1.38231e-06 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023005 | 0.023005 | 0.023005 | 0.0 | 73.80 Neigh | 0.0050709 | 0.0050709 | 0.0050709 | 0.0 | 16.27 Comm | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.11 Other | | 0.00202 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9452 -330.48783 -330.48783 9.1327569 148.04069 -121.21082 0.5684017 -330.48783 0 9458 -330.48803 -330.48803 15.615432 14.826221 26.486963 5.5331106 -330.48803 0 Loop time of 0.0178139 on 1 procs for 6 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.487826561 -330.48802702 -330.48802702 Force two-norm initial, final = 0.243586 0.0481225 Force max component initial, final = 0.183512 0.0328397 Final line search alpha, max atom move = 4.39713e-06 1.44401e-07 Iterations, force evaluations = 6 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014571 | 0.014571 | 0.014571 | 0.0 | 81.80 Neigh | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 8.34 Comm | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.001233 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9458 -330.47336 -330.47336 76.512983 164.32022 -69.222034 134.44076 -330.47336 0 9462 -330.47338 -330.47338 52.230232 66.868425 38.621574 51.200696 -330.47338 0 Loop time of 0.0226729 on 1 procs for 4 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.473358179 -330.473376237 -330.473376237 Force two-norm initial, final = 0.284879 0.132464 Force max component initial, final = 0.20369 0.0828819 Final line search alpha, max atom move = 3.43625e-07 2.84803e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01871 | 0.01871 | 0.01871 | 0.0 | 82.52 Neigh | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 6.74 Comm | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.07 Other | | 0.00178 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 9462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9462 -330.43551 -330.43551 179.38793 200.68219 -27.502969 364.98458 -330.43551 0 9483 -330.43767 -330.43767 10.260145 19.714759 7.1981819 3.8674938 -330.43767 0 Loop time of 0.0489771 on 1 procs for 21 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.435514189 -330.437673495 -330.437673495 Force two-norm initial, final = 0.548003 0.0360707 Force max component initial, final = 0.452444 0.0244414 Final line search alpha, max atom move = 6.48612e-06 1.5853e-07 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033519 | 0.033519 | 0.033519 | 0.0 | 68.44 Neigh | 0.010226 | 0.010226 | 0.010226 | 0.0 | 20.88 Comm | 0.0017226 | 0.0017226 | 0.0017226 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.003469 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 9483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9483 -330.38026 -330.38026 183.82393 105.81947 -28.498176 474.15048 -330.38026 0 9500 -330.3824 -330.3824 48.743165 65.616641 161.29656 -80.683705 -330.3824 0 9504 -330.38249 -330.38249 10.323489 16.24299 9.5510145 5.1764625 -330.38249 0 Loop time of 0.0432899 on 1 procs for 21 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.38026463 -330.382490166 -330.382490166 Force two-norm initial, final = 0.625907 0.0347368 Force max component initial, final = 0.587871 0.0201432 Final line search alpha, max atom move = 6.73598e-06 1.35684e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027264 | 0.027264 | 0.027264 | 0.0 | 62.98 Neigh | 0.011527 | 0.011527 | 0.011527 | 0.0 | 26.63 Comm | 0.001718 | 0.001718 | 0.001718 | 0.0 | 3.97 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.00273 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9504 -330.30878 -330.30878 210.16962 33.860303 -4.8637635 601.51233 -330.30878 0 9517 -330.3123 -330.3123 51.096559 57.567104 3.4149724 92.307602 -330.3123 0 Loop time of 0.0293841 on 1 procs for 13 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.308778018 -330.31230219 -330.31230219 Force two-norm initial, final = 0.777221 0.148967 Force max component initial, final = 0.745915 0.114444 Final line search alpha, max atom move = 2.89696e-07 3.3154e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020605 | 0.020605 | 0.020605 | 0.0 | 70.12 Neigh | 0.00595 | 0.00595 | 0.00595 | 0.0 | 20.25 Comm | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.12 Other | | 0.001811 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 9517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9517 -330.22656 -330.22656 263.16217 4.80706 5.0931419 779.58631 -330.22656 0 9544 -330.23371 -330.23371 38.630457 81.339058 -58.035544 92.587858 -330.23371 0 Loop time of 0.0486019 on 1 procs for 27 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.226557841 -330.233710332 -330.233710332 Force two-norm initial, final = 1.01081 0.180945 Force max component initial, final = 0.966904 0.114811 Final line search alpha, max atom move = 3.3226e-07 3.8147e-08 Iterations, force evaluations = 27 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033445 | 0.033445 | 0.033445 | 0.0 | 68.81 Neigh | 0.010427 | 0.010427 | 0.010427 | 0.0 | 21.45 Comm | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.10 Other | | 0.002979 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -330.14554 -330.14554 251.16747 -14.800311 -41.755998 810.05872 -330.14554 0 9598 -330.15298 -330.15298 40.851408 29.347551 42.729069 50.477604 -330.15298 0 Loop time of 0.077764 on 1 procs for 54 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.145543769 -330.152982431 -330.152982431 Force two-norm initial, final = 1.03475 0.0953954 Force max component initial, final = 1.00496 0.0626043 Final line search alpha, max atom move = 1.16549e-06 7.29646e-08 Iterations, force evaluations = 54 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048434 | 0.048434 | 0.048434 | 0.0 | 62.28 Neigh | 0.021763 | 0.021763 | 0.021763 | 0.0 | 27.99 Comm | 0.0030277 | 0.0030277 | 0.0030277 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.09 Other | | 0.004472 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 60 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 : 9598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9598 -330.06776 -330.06776 262.10461 -63.182224 71.256328 778.23973 -330.06776 0 9600 -330.06812 -330.06812 -47.072284 -7.5460406 1.5665597 -135.23737 -330.06812 0 9651 -330.07407 -330.07407 12.764646 11.137948 12.009805 15.146185 -330.07407 0 Loop time of 0.0862949 on 1 procs for 53 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.067757685 -330.074073771 -330.074073771 Force two-norm initial, final = 1.00783 0.0350117 Force max component initial, final = 0.965728 0.0187911 Final line search alpha, max atom move = 5.9471e-06 1.11752e-07 Iterations, force evaluations = 53 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061147 | 0.061147 | 0.061147 | 0.0 | 70.86 Neigh | 0.015723 | 0.015723 | 0.015723 | 0.0 | 18.22 Comm | 0.0029631 | 0.0029631 | 0.0029631 | 0.0 | 3.43 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.08 Other | | 0.006372 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 9651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9651 -329.99707 -329.99707 242.87358 -42.986399 49.770292 721.83684 -329.99707 0 9700 -330.00286 -330.00286 -5.3658219 121.87607 -23.606025 -114.36751 -330.00286 0 9706 -330.00297 -330.00297 14.444588 9.1866483 7.6711979 26.475919 -330.00297 0 Loop time of 0.0805509 on 1 procs for 55 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.997073978 -330.002968688 -330.002968688 Force two-norm initial, final = 0.930605 0.0533674 Force max component initial, final = 0.89602 0.0328589 Final line search alpha, max atom move = 2.97836e-06 9.78656e-08 Iterations, force evaluations = 55 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052031 | 0.052031 | 0.052031 | 0.0 | 64.59 Neigh | 0.020467 | 0.020467 | 0.020467 | 0.0 | 25.41 Comm | 0.0031009 | 0.0031009 | 0.0031009 | 0.0 | 3.85 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.07 Other | | 0.004877 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 51 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 : 9706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9706 -329.93795 -329.93795 238.8715 -12.209747 50.100937 678.72332 -329.93795 0 9756 -329.94437 -329.94437 60.793725 60.903099 93.396458 28.081617 -329.94437 0 Loop time of 0.084012 on 1 procs for 50 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.937949603 -329.94437445 -329.94437445 Force two-norm initial, final = 0.876956 0.148869 Force max component initial, final = 0.842762 0.116009 Final line search alpha, max atom move = 3.35649e-07 3.89381e-08 Iterations, force evaluations = 50 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052569 | 0.052569 | 0.052569 | 0.0 | 62.57 Neigh | 0.023245 | 0.023245 | 0.023245 | 0.0 | 27.67 Comm | 0.0031905 | 0.0031905 | 0.0031905 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.06 Other | | 0.004957 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 60 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9756 -329.89396 -329.89396 253.91298 46.575822 134.05443 581.10869 -329.89396 0 9800 -329.89758 -329.89758 -45.708793 110.12086 -88.881249 -158.36599 -329.89758 0 9840 -329.89878 -329.89878 8.3157457 21.652712 12.744764 -9.4502391 -329.89878 0 Loop time of 0.125719 on 1 procs for 84 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.893958872 -329.898780234 -329.898780234 Force two-norm initial, final = 0.769348 0.0413574 Force max component initial, final = 0.721752 0.0269045 Final line search alpha, max atom move = 5.67147e-06 1.52588e-07 Iterations, force evaluations = 84 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074647 | 0.074647 | 0.074647 | 0.0 | 59.38 Neigh | 0.038932 | 0.038932 | 0.038932 | 0.0 | 30.97 Comm | 0.0048234 | 0.0048234 | 0.0048234 | 0.0 | 3.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.07 Other | | 0.007215 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 99 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 : 9840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9840 -329.86199 -329.86199 160.26247 4.3435904 47.886927 428.55689 -329.86199 0 9847 -329.86328 -329.86328 48.278235 86.407993 73.64241 -15.215698 -329.86328 0 Loop time of 0.025352 on 1 procs for 7 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.861992404 -329.863283602 -329.863283602 Force two-norm initial, final = 0.555221 0.15017 Force max component initial, final = 0.532458 0.107389 Final line search alpha, max atom move = 5.1292e-07 5.5082e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018161 | 0.018161 | 0.018161 | 0.0 | 71.63 Neigh | 0.0045512 | 0.0045512 | 0.0045512 | 0.0 | 17.95 Comm | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.29 Other | | 0.001696 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 12 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 : 9847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9847 -329.83682 -329.83682 163.70469 70.812925 101.28092 319.02022 -329.83682 0 9848 -329.83682 -329.83682 163.70469 70.812925 101.28092 319.02022 -329.83682 0 Loop time of 0.0178921 on 1 procs for 1 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.836817303 -329.836817303 -329.836817303 Force two-norm initial, final = 0.44266 0.44266 Force max component initial, final = 0.39643 0.39643 Final line search alpha, max atom move = 4.81132e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015176 | 0.015176 | 0.015176 | 0.0 | 84.82 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 4.10 Comm | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001425 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9848 -329.81921 -329.81921 245.05682 63.588221 120.17327 551.40897 -329.81921 0 9862 -329.82261 -329.82261 25.837516 24.737749 31.093695 21.681104 -329.82261 0 Loop time of 0.037205 on 1 procs for 14 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.819205413 -329.822608906 -329.822608906 Force two-norm initial, final = 0.731429 0.0798942 Force max component initial, final = 0.685207 0.038649 Final line search alpha, max atom move = 9.87009e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025994 | 0.025994 | 0.025994 | 0.0 | 69.87 Neigh | 0.0071764 | 0.0071764 | 0.0071764 | 0.0 | 19.29 Comm | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.12 Other | | 0.002644 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 19 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 : 9862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9862 -329.81523 -329.81523 63.77051 25.236241 39.342 126.73329 -329.81523 0 9900 -329.81659 -329.81659 -6.5807088 -48.742338 18.428702 10.57151 -329.81659 0 9902 -329.81659 -329.81659 18.587782 16.275 23.910882 15.577463 -329.81659 0 Loop time of 0.0594361 on 1 procs for 40 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.815233505 -329.816588766 -329.816588766 Force two-norm initial, final = 0.187311 0.0471998 Force max component initial, final = 0.157529 0.0297228 Final line search alpha, max atom move = 3.93494e-06 1.16957e-07 Iterations, force evaluations = 40 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044449 | 0.044449 | 0.044449 | 0.0 | 74.78 Neigh | 0.0086942 | 0.0086942 | 0.0086942 | 0.0 | 14.63 Comm | 0.0019364 | 0.0019364 | 0.0019364 | 0.0 | 3.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.004286 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9902 -329.81765 -329.81765 14.078266 21.015225 20.820239 0.39933456 -329.81765 0 9903 -329.81765 -329.81765 14.078266 21.015225 20.820239 0.39933456 -329.81765 0 Loop time of 0.015872 on 1 procs for 1 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.817653667 -329.817653667 -329.817653667 Force two-norm initial, final = 0.0432477 0.0432477 Force max component initial, final = 0.0261238 0.0261238 Final line search alpha, max atom move = 5.84095e-06 1.52588e-07 Iterations, force evaluations = 1 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013833 | 0.013833 | 0.013833 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001583 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9903 -329.82661 -329.82661 -30.315906 29.988546 6.55388 -127.49014 -329.82661 0 9933 -329.82662 -329.82662 27.879014 42.055885 33.625859 7.9552986 -329.82662 0 Loop time of 0.06283 on 1 procs for 30 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.826608824 -329.826620689 -329.826620689 Force two-norm initial, final = 0.167649 0.0780174 Force max component initial, final = 0.158482 0.0522745 Final line search alpha, max atom move = 0.0239122 0.00125 Iterations, force evaluations = 30 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054877 | 0.054877 | 0.054877 | 0.0 | 87.34 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 1.20 Comm | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.11 Other | | 0.005239 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 9933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9933 -329.84331 -329.84331 -51.534171 57.823481 9.8693237 -222.29532 -329.84331 0 9946 -329.84423 -329.84423 34.120132 32.183449 -6.6864676 76.863415 -329.84423 0 Loop time of 0.035116 on 1 procs for 13 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.843308718 -329.844230848 -329.844230848 Force two-norm initial, final = 0.303843 0.106828 Force max component initial, final = 0.276317 0.0955522 Final line search alpha, max atom move = 7.98453e-07 7.62939e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024618 | 0.024618 | 0.024618 | 0.0 | 70.10 Neigh | 0.006829 | 0.006829 | 0.006829 | 0.0 | 19.45 Comm | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002417 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 9946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9946 -329.86961 -329.86961 -78.929991 53.179792 -38.85085 -251.11892 -329.86961 0 9986 -329.87098 -329.87098 17.280795 28.461754 12.317773 11.062857 -329.87098 0 Loop time of 0.0613949 on 1 procs for 40 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.8696145 -329.870984962 -329.870984962 Force two-norm initial, final = 0.343351 0.0431644 Force max component initial, final = 0.312105 0.0353661 Final line search alpha, max atom move = 4.71948e-06 1.6691e-07 Iterations, force evaluations = 40 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041179 | 0.041179 | 0.041179 | 0.0 | 67.07 Neigh | 0.014061 | 0.014061 | 0.014061 | 0.0 | 22.90 Comm | 0.0022364 | 0.0022364 | 0.0022364 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.06 Other | | 0.003878 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9986 -329.90588 -329.90588 -130.68286 47.223236 -26.950387 -412.32144 -329.90588 0 9997 -329.90712 -329.90712 49.873056 1.5443045 34.541867 113.533 -329.90712 0 Loop time of 0.030453 on 1 procs for 11 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.905884625 -329.907121839 -329.907121839 Force two-norm initial, final = 0.533379 0.15579 Force max component initial, final = 0.512376 0.141109 Final line search alpha, max atom move = 2.67452e-07 3.77399e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022414 | 0.022414 | 0.022414 | 0.0 | 73.60 Neigh | 0.0047312 | 0.0047312 | 0.0047312 | 0.0 | 15.54 Comm | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.00227 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 9997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9997 -329.9504 -329.9504 -130.23561 7.7488285 -9.8739046 -388.58175 -329.9504 0 10000 -329.95063 -329.95063 98.362242 -73.686388 -46.119477 414.89259 -329.95063 0 10051 -329.95576 -329.95576 12.221278 18.005555 -0.33537583 18.993655 -329.95576 0 Loop time of 0.0880792 on 1 procs for 54 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.95040031 -329.955761389 -329.955761389 Force two-norm initial, final = 0.519266 0.0391919 Force max component initial, final = 0.482764 0.0235974 Final line search alpha, max atom move = 6.46629e-06 1.52588e-07 Iterations, force evaluations = 54 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056947 | 0.056947 | 0.056947 | 0.0 | 64.65 Neigh | 0.022084 | 0.022084 | 0.022084 | 0.0 | 25.07 Comm | 0.0033443 | 0.0033443 | 0.0033443 | 0.0 | 3.80 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.08 Other | | 0.005613 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 53 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10051 -330.01176 -330.01176 -200.46034 23.638423 -46.831265 -578.18817 -330.01176 0 10100 -330.01556 -330.01556 39.079006 9.1996089 65.772269 42.26514 -330.01556 0 10119 -330.01566 -330.01566 -17.540442 24.952657 -48.155179 -29.418805 -330.01566 0 Loop time of 0.100294 on 1 procs for 68 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.011757788 -330.015659046 -330.015659046 Force two-norm initial, final = 0.74336 0.0782906 Force max component initial, final = 0.718132 0.0597911 Final line search alpha, max atom move = 1.43763e-06 8.59577e-08 Iterations, force evaluations = 68 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066262 | 0.066262 | 0.066262 | 0.0 | 66.07 Neigh | 0.024067 | 0.024067 | 0.024067 | 0.0 | 24.00 Comm | 0.0037112 | 0.0037112 | 0.0037112 | 0.0 | 3.70 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.07 Other | | 0.006167 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 10119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10119 -330.08104 -330.08104 -238.52273 53.843391 -90.961762 -678.44982 -330.08104 0 10194 -330.08626 -330.08626 87.06726 99.60355 60.862969 100.73526 -330.08626 0 Loop time of 0.119861 on 1 procs for 75 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.081043601 -330.086256829 -330.086256829 Force two-norm initial, final = 0.879249 0.19677 Force max component initial, final = 0.842424 0.125099 Final line search alpha, max atom move = 2.03199e-07 2.54199e-08 Iterations, force evaluations = 75 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083918 | 0.083918 | 0.083918 | 0.0 | 70.01 Neigh | 0.023552 | 0.023552 | 0.023552 | 0.0 | 19.65 Comm | 0.0042698 | 0.0042698 | 0.0042698 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.08 Other | | 0.00802 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 63 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 : 10194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10194 -330.15848 -330.15848 -128.81239 161.21881 26.70216 -574.35812 -330.15848 0 10200 -330.16179 -330.16179 69.92928 93.150455 77.433899 39.203486 -330.16179 0 10213 -330.16251 -330.16251 57.498117 31.714433 30.772204 110.00771 -330.16251 0 Loop time of 0.040422 on 1 procs for 19 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.158478072 -330.162511706 -330.162511706 Force two-norm initial, final = 0.77021 0.157355 Force max component initial, final = 0.71287 0.136581 Final line search alpha, max atom move = 3.85547e-07 5.26585e-08 Iterations, force evaluations = 19 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029264 | 0.029264 | 0.029264 | 0.0 | 72.40 Neigh | 0.0068104 | 0.0068104 | 0.0068104 | 0.0 | 16.85 Comm | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 3.58 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.11 Other | | 0.002837 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 10213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10213 -330.23376 -330.23376 -150.28488 88.357536 7.6090077 -546.82118 -330.23376 0 10230 -330.23986 -330.23986 42.027254 79.466805 15.712225 30.902731 -330.23986 0 Loop time of 0.0370309 on 1 procs for 17 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.233764547 -330.239859904 -330.239859904 Force two-norm initial, final = 0.732584 0.129029 Force max component initial, final = 0.67852 0.0985614 Final line search alpha, max atom move = 3.87038e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027782 | 0.027782 | 0.027782 | 0.0 | 75.02 Neigh | 0.0053201 | 0.0053201 | 0.0053201 | 0.0 | 14.37 Comm | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002716 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10230 -330.3079 -330.3079 -168.14773 92.89841 5.8741928 -603.2158 -330.3079 0 10259 -330.31582 -330.31582 40.760588 48.568444 54.056637 19.656683 -330.31582 0 Loop time of 0.0499918 on 1 procs for 29 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.307897313 -330.315822749 -330.315822749 Force two-norm initial, final = 0.788454 0.105501 Force max component initial, final = 0.748296 0.0670411 Final line search alpha, max atom move = 6.48974e-07 4.35079e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032691 | 0.032691 | 0.032691 | 0.0 | 65.39 Neigh | 0.01227 | 0.01227 | 0.01227 | 0.0 | 24.54 Comm | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.00312 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 34 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 : 10259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10259 -330.37639 -330.37639 -168.57144 -4.123678 61.97171 -563.56236 -330.37639 0 10291 -330.38325 -330.38325 49.542288 33.936702 34.766844 79.923317 -330.38325 0 Loop time of 0.0572219 on 1 procs for 32 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.376386863 -330.383246512 -330.383246512 Force two-norm initial, final = 0.733001 0.128016 Force max component initial, final = 0.698911 0.0991452 Final line search alpha, max atom move = 3.93252e-07 3.89891e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035821 | 0.035821 | 0.035821 | 0.0 | 62.60 Neigh | 0.015553 | 0.015553 | 0.015553 | 0.0 | 27.18 Comm | 0.0022359 | 0.0022359 | 0.0022359 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.003574 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 40 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 : 10291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10291 -330.43184 -330.43184 -142.07352 -82.855719 68.035773 -411.40062 -330.43184 0 10300 -330.43382 -330.43382 20.080886 55.303052 45.621037 -40.681431 -330.43382 0 10330 -330.43754 -330.43754 19.897347 -5.040059 38.634958 26.097141 -330.43754 0 Loop time of 0.0604382 on 1 procs for 39 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431843958 -330.437535537 -330.437535537 Force two-norm initial, final = 0.555255 0.0718331 Force max component initial, final = 0.510067 0.0478867 Final line search alpha, max atom move = 2.01715e-06 9.65946e-08 Iterations, force evaluations = 39 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042603 | 0.042603 | 0.042603 | 0.0 | 70.49 Neigh | 0.011367 | 0.011367 | 0.011367 | 0.0 | 18.81 Comm | 0.0021327 | 0.0021327 | 0.0021327 | 0.0 | 3.53 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.09 Other | | 0.004267 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 10330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10330 -330.46892 -330.46892 -126.25082 -163.19441 106.5617 -322.11976 -330.46892 0 10341 -330.46992 -330.46992 59.239482 52.254256 33.553739 91.910451 -330.46992 0 Loop time of 0.025358 on 1 procs for 11 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.468921836 -330.469924183 -330.469924183 Force two-norm initial, final = 0.479369 0.147727 Force max component initial, final = 0.399293 0.113944 Final line search alpha, max atom move = 3.32364e-07 3.78707e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018437 | 0.018437 | 0.018437 | 0.0 | 72.71 Neigh | 0.0043516 | 0.0043516 | 0.0043516 | 0.0 | 17.16 Comm | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.001659 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 10341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10341 -330.48018 -330.48018 -17.633349 -116.92344 136.19758 -72.174186 -330.48018 0 10343 -330.48023 -330.48023 57.067795 48.477728 47.143089 75.582569 -330.48023 0 Loop time of 0.0139251 on 1 procs for 2 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.480177845 -330.480229506 -330.480229506 Force two-norm initial, final = 0.252481 0.14826 Force max component initial, final = 0.168795 0.0936751 Final line search alpha, max atom move = 3.19806e-07 2.99579e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012432 | 0.012432 | 0.012432 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.06 Other | | 0.001114 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10343 -330.47024 -330.47024 54.044601 -110.43841 175.7673 96.804917 -330.47024 0 10348 -330.4703 -330.4703 14.245213 -18.671922 24.033125 37.374436 -330.4703 0 Loop time of 0.0186079 on 1 procs for 5 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.470238615 -330.470304425 -330.470304425 Force two-norm initial, final = 0.292295 0.0911775 Force max component initial, final = 0.21782 0.0463164 Final line search alpha, max atom move = 8.4472e-07 3.91244e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015228 | 0.015228 | 0.015228 | 0.0 | 81.84 Neigh | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 7.51 Comm | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001406 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10348 -330.44364 -330.44364 76.851242 -158.86801 167.24005 222.18169 -330.44364 0 10352 -330.44372 -330.44372 41.876568 45.864743 44.84853 34.916431 -330.44372 0 Loop time of 0.023988 on 1 procs for 4 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.443639827 -330.443721582 -330.443721582 Force two-norm initial, final = 0.40321 0.114339 Force max component initial, final = 0.275349 0.056859 Final line search alpha, max atom move = 8.42937e-07 4.79286e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018465 | 0.018465 | 0.018465 | 0.0 | 76.98 Neigh | 0.0026798 | 0.0026798 | 0.0026798 | 0.0 | 11.17 Comm | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.002038 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10352 -330.40895 -330.40895 197.64735 107.75483 74.985143 410.20208 -330.40895 0 10362 -330.41051 -330.41051 38.613315 36.178604 36.127157 43.534184 -330.41051 0 Loop time of 0.027602 on 1 procs for 10 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.408953702 -330.410511771 -330.410511771 Force two-norm initial, final = 0.559511 0.0979961 Force max component initial, final = 0.508379 0.0539484 Final line search alpha, max atom move = 9.35347e-07 5.04604e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018195 | 0.018195 | 0.018195 | 0.0 | 65.92 Neigh | 0.0065951 | 0.0065951 | 0.0065951 | 0.0 | 23.89 Comm | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.001704 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 18 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 : 10362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10362 -330.36613 -330.36613 164.56239 -74.292256 165.2829 402.69654 -330.36613 0 10384 -330.36787 -330.36787 36.549506 11.220867 43.598926 54.828725 -330.36787 0 Loop time of 0.047173 on 1 procs for 22 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.366125267 -330.367873047 -330.367873047 Force two-norm initial, final = 0.561948 0.108815 Force max component initial, final = 0.499159 0.0679535 Final line search alpha, max atom move = 5.21966e-07 3.54694e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031398 | 0.031398 | 0.031398 | 0.0 | 66.56 Neigh | 0.010802 | 0.010802 | 0.010802 | 0.0 | 22.90 Comm | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003233 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 25 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 : 10384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10384 -330.31912 -330.31912 191.95951 -70.586102 159.91628 486.54834 -330.31912 0 10391 -330.32139 -330.32139 53.450836 65.828116 88.378447 6.1459455 -330.32139 0 Loop time of 0.0241401 on 1 procs for 7 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.319119792 -330.321392059 -330.321392059 Force two-norm initial, final = 0.672191 0.147885 Force max component initial, final = 0.603179 0.10958 Final line search alpha, max atom move = 4.58996e-07 5.02969e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017126 | 0.017126 | 0.017126 | 0.0 | 70.95 Neigh | 0.004566 | 0.004566 | 0.004566 | 0.0 | 18.91 Comm | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001595 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 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 : 10391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10391 -330.27403 -330.27403 216.31389 2.269029 186.66861 460.00402 -330.27403 0 10400 -330.27669 -330.27669 360.9292 568.61424 476.65101 37.522339 -330.27669 0 10416 -330.27756 -330.27756 12.870235 9.7291601 7.9274027 20.954143 -330.27756 0 Loop time of 0.046304 on 1 procs for 25 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.274030386 -330.277564637 -330.277564637 Force two-norm initial, final = 0.640145 0.0492866 Force max component initial, final = 0.570361 0.0259795 Final line search alpha, max atom move = 2.93669e-06 7.62939e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02968 | 0.02968 | 0.02968 | 0.0 | 64.10 Neigh | 0.012032 | 0.012032 | 0.012032 | 0.0 | 25.98 Comm | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 3.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.002824 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10416 -330.23595 -330.23595 162.368 -46.107777 85.474019 447.73777 -330.23595 0 10424 -330.23763 -330.23763 26.686475 18.286973 55.598891 6.1735618 -330.23763 0 Loop time of 0.0286059 on 1 procs for 8 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.235952955 -330.237631749 -330.237631749 Force two-norm initial, final = 0.591642 0.102039 Force max component initial, final = 0.555278 0.0689687 Final line search alpha, max atom move = 1.12665e-06 7.77035e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019699 | 0.019699 | 0.019699 | 0.0 | 68.86 Neigh | 0.0057614 | 0.0057614 | 0.0057614 | 0.0 | 20.14 Comm | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.00203 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 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 : 10424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10424 -330.20355 -330.20355 152.22556 -32.865534 113.7642 375.77802 -330.20355 0 10439 -330.20588 -330.20588 -32.191192 -53.291433 -30.4319 -12.850244 -330.20588 0 Loop time of 0.0342939 on 1 procs for 15 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.203546586 -330.205876854 -330.205876854 Force two-norm initial, final = 0.504943 0.0917099 Force max component initial, final = 0.46611 0.0661202 Final line search alpha, max atom move = 1.61336e-06 1.06676e-07 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023062 | 0.023062 | 0.023062 | 0.0 | 67.25 Neigh | 0.0078173 | 0.0078173 | 0.0078173 | 0.0 | 22.79 Comm | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.00219 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10439 -330.18113 -330.18113 63.00457 -93.52714 10.242632 272.29822 -330.18113 0 10447 -330.18217 -330.18217 70.934343 64.846035 62.000282 85.956713 -330.18217 0 Loop time of 0.0218551 on 1 procs for 8 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.181125005 -330.182171428 -330.182171428 Force two-norm initial, final = 0.375811 0.175775 Force max component initial, final = 0.337824 0.106625 Final line search alpha, max atom move = 2.74448e-07 2.9263e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016674 | 0.016674 | 0.016674 | 0.0 | 76.29 Neigh | 0.002949 | 0.002949 | 0.002949 | 0.0 | 13.49 Comm | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001513 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 10447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10447 -330.16822 -330.16822 132.59218 43.138304 85.287563 269.35067 -330.16822 0 10493 -330.17048 -330.17048 49.559073 116.05562 -4.6133916 37.23499 -330.17048 0 Loop time of 0.0822239 on 1 procs for 46 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.168220287 -330.170479002 -330.170479002 Force two-norm initial, final = 0.36349 0.15673 Force max component initial, final = 0.334175 0.144016 Final line search alpha, max atom move = 2.6488e-07 3.8147e-08 Iterations, force evaluations = 46 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056786 | 0.056786 | 0.056786 | 0.0 | 69.06 Neigh | 0.016593 | 0.016593 | 0.016593 | 0.0 | 20.18 Comm | 0.002979 | 0.002979 | 0.002979 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.10 Other | | 0.005785 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 40 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 : 10493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10493 -330.16773 -330.16773 77.396261 117.53563 4.302142 110.35101 -330.16773 0 10494 -330.16773 -330.16773 77.396261 117.53563 4.302142 110.35101 -330.16773 0 Loop time of 0.0173831 on 1 procs for 1 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.167733237 -330.167733237 -330.167733237 Force two-norm initial, final = 0.203944 0.203944 Force max component initial, final = 0.145837 0.145837 Final line search alpha, max atom move = 2.61572e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014688 | 0.014688 | 0.014688 | 0.0 | 84.50 Neigh | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 4.37 Comm | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.00143 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10494 -330.17581 -330.17581 73.888066 142.40124 0.57850148 78.684452 -330.17581 0 10495 -330.17581 -330.17581 73.888066 142.40124 0.57850148 78.684452 -330.17581 0 Loop time of 0.014487 on 1 procs for 1 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.1758099 -330.1758099 -330.1758099 Force two-norm initial, final = 0.206786 0.206786 Force max component initial, final = 0.17669 0.17669 Final line search alpha, max atom move = 2.15897e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012885 | 0.012885 | 0.012885 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001198 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10495 -330.19388 -330.19388 37.807203 184.96258 -15.976268 -55.564698 -330.19388 0 10500 -330.19393 -330.19393 -38.724759 -28.085422 -35.150823 -52.93803 -330.19393 0 10509 -330.19423 -330.19423 16.029835 28.335041 33.894166 -14.139702 -330.19423 0 Loop time of 0.0321259 on 1 procs for 14 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.193882648 -330.194233322 -330.194233322 Force two-norm initial, final = 0.253743 0.0612934 Force max component initial, final = 0.2295 0.0420601 Final line search alpha, max atom move = 3.15647e-06 1.32761e-07 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021478 | 0.021478 | 0.021478 | 0.0 | 66.86 Neigh | 0.0074956 | 0.0074956 | 0.0074956 | 0.0 | 23.33 Comm | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 3.68 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.001925 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10509 -330.22098 -330.22098 -52.956355 80.928733 3.1677536 -242.96555 -330.22098 0 10523 -330.2216 -330.2216 11.942204 17.894261 2.0238491 15.908502 -330.2216 0 Loop time of 0.0280011 on 1 procs for 14 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.220978127 -330.221596354 -330.221596354 Force two-norm initial, final = 0.329261 0.0358629 Force max component initial, final = 0.301471 0.0221995 Final line search alpha, max atom move = 5.67377e-06 1.25955e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019978 | 0.019978 | 0.019978 | 0.0 | 71.35 Neigh | 0.0052314 | 0.0052314 | 0.0052314 | 0.0 | 18.68 Comm | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.001786 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 10523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10523 -330.25522 -330.25522 -86.708329 73.147433 -44.604784 -288.66763 -330.25522 0 10537 -330.25629 -330.25629 74.285852 76.448712 24.348509 122.06034 -330.25629 0 Loop time of 0.0344779 on 1 procs for 14 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.255224894 -330.256290688 -330.256290688 Force two-norm initial, final = 0.392741 0.183667 Force max component initial, final = 0.358149 0.151458 Final line search alpha, max atom move = 1.90999e-07 2.89283e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025417 | 0.025417 | 0.025417 | 0.0 | 73.72 Neigh | 0.0054467 | 0.0054467 | 0.0054467 | 0.0 | 15.80 Comm | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.12 Other | | 0.002441 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 10537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10537 -330.29515 -330.29515 -49.121751 129.74797 -40.292408 -236.82082 -330.29515 0 10552 -330.29676 -330.29676 66.848224 98.869078 21.554882 80.120711 -330.29676 0 Loop time of 0.035526 on 1 procs for 15 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.295147289 -330.296760327 -330.296760327 Force two-norm initial, final = 0.362573 0.1656 Force max component initial, final = 0.29377 0.122618 Final line search alpha, max atom move = 2.86359e-07 3.51127e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027058 | 0.027058 | 0.027058 | 0.0 | 76.16 Neigh | 0.0046117 | 0.0046117 | 0.0046117 | 0.0 | 12.98 Comm | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002675 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10552 -330.33856 -330.33856 -70.537382 151.23573 -60.744532 -302.10334 -330.33856 0 10577 -330.34105 -330.34105 29.15817 34.239638 21.989939 31.244933 -330.34105 0 Loop time of 0.038856 on 1 procs for 25 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.338558304 -330.341048242 -330.341048242 Force two-norm initial, final = 0.4567 0.0769968 Force max component initial, final = 0.374702 0.0424553 Final line search alpha, max atom move = 1.79704e-06 7.62939e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028978 | 0.028978 | 0.028978 | 0.0 | 74.58 Neigh | 0.0059664 | 0.0059664 | 0.0059664 | 0.0 | 15.36 Comm | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.002567 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 10577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10577 -330.38384 -330.38384 -107.59746 100.58571 -77.915424 -345.46266 -330.38384 0 10600 -330.38565 -330.38565 34.60769 -7.1469595 87.509533 23.460497 -330.38565 0 10615 -330.38606 -330.38606 7.1478205 0.41230512 -10.08487 31.116027 -330.38606 0 Loop time of 0.060889 on 1 procs for 38 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.383835152 -330.386062775 -330.386062775 Force two-norm initial, final = 0.47989 0.0568344 Force max component initial, final = 0.428429 0.0385943 Final line search alpha, max atom move = 3.57756e-06 1.38073e-07 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041428 | 0.041428 | 0.041428 | 0.0 | 68.04 Neigh | 0.013113 | 0.013113 | 0.013113 | 0.0 | 21.54 Comm | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 3.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.08 Other | | 0.004133 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 10615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10615 -330.42535 -330.42535 -110.79688 93.888719 -125.25781 -301.02156 -330.42535 0 10654 -330.42686 -330.42686 38.445945 43.690181 25.164144 46.48351 -330.42686 0 Loop time of 0.073802 on 1 procs for 39 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.425348125 -330.426864632 -330.426864632 Force two-norm initial, final = 0.43937 0.0875723 Force max component initial, final = 0.373267 0.0576442 Final line search alpha, max atom move = 8.8027e-07 5.07425e-08 Iterations, force evaluations = 39 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050373 | 0.050373 | 0.050373 | 0.0 | 68.25 Neigh | 0.015324 | 0.015324 | 0.015324 | 0.0 | 20.76 Comm | 0.0026088 | 0.0026088 | 0.0026088 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.09 Other | | 0.005428 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 10654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10654 -330.45612 -330.45612 -44.522868 157.48458 -95.659833 -195.39335 -330.45612 0 10656 -330.45617 -330.45617 93.639666 135.23583 62.920774 82.762395 -330.45617 0 Loop time of 0.015595 on 1 procs for 2 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.45611772 -330.456172278 -330.456172278 Force two-norm initial, final = 0.343979 0.228209 Force max component initial, final = 0.24225 0.167618 Final line search alpha, max atom move = 1.56587e-07 2.62468e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013255 | 0.013255 | 0.013255 | 0.0 | 84.99 Neigh | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 4.59 Comm | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.15 Other | | 0.001171 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10656 -330.46916 -330.46916 59.839351 250.70273 -45.962687 -25.22199 -330.46916 0 10675 -330.47028 -330.47028 50.814601 66.552931 -5.0453446 90.936218 -330.47028 0 Loop time of 0.036062 on 1 procs for 19 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.469162483 -330.470283075 -330.470283075 Force two-norm initial, final = 0.339412 0.14324 Force max component initial, final = 0.310782 0.112742 Final line search alpha, max atom move = 4.29178e-07 4.83862e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027211 | 0.027211 | 0.027211 | 0.0 | 75.46 Neigh | 0.0051801 | 0.0051801 | 0.0051801 | 0.0 | 14.36 Comm | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002477 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10675 -330.46356 -330.46356 77.530602 186.27893 -95.725443 142.03832 -330.46356 0 10690 -330.46385 -330.46385 29.186419 113.83071 -51.196354 24.924898 -330.46385 0 Loop time of 0.031395 on 1 procs for 15 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.463563704 -330.463853832 -330.463853832 Force two-norm initial, final = 0.316934 0.161759 Force max component initial, final = 0.230919 0.141108 Final line search alpha, max atom move = 2.64443e-07 3.7315e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023406 | 0.023406 | 0.023406 | 0.0 | 74.55 Neigh | 0.0048125 | 0.0048125 | 0.0048125 | 0.0 | 15.33 Comm | 0.00103 | 0.00103 | 0.00103 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002122 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 10690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10690 -330.4349 -330.4349 122.87455 221.74874 -110.60964 257.48456 -330.4349 0 10700 -330.43562 -330.43562 18.859747 3.3301601 17.372979 35.876103 -330.43562 0 10714 -330.43575 -330.43575 16.579842 28.069451 5.1923765 16.477699 -330.43575 0 Loop time of 0.0447919 on 1 procs for 24 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.434900315 -330.435748989 -330.435748989 Force two-norm initial, final = 0.457186 0.044948 Force max component initial, final = 0.319204 0.0347961 Final line search alpha, max atom move = 3.55812e-06 1.23809e-07 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029964 | 0.029964 | 0.029964 | 0.0 | 66.90 Neigh | 0.010499 | 0.010499 | 0.010499 | 0.0 | 23.44 Comm | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 3.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.002688 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 10714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10714 -330.38609 -330.38609 163.60898 99.22332 -23.462764 415.06638 -330.38609 0 10729 -330.38762 -330.38762 14.502375 53.656785 -23.608013 13.458353 -330.38762 0 Loop time of 0.036442 on 1 procs for 15 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.386092651 -330.387621513 -330.387621513 Force two-norm initial, final = 0.549036 0.0818956 Force max component initial, final = 0.514616 0.0665412 Final line search alpha, max atom move = 1.14657e-06 7.62939e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025337 | 0.025337 | 0.025337 | 0.0 | 69.53 Neigh | 0.0072677 | 0.0072677 | 0.0072677 | 0.0 | 19.94 Comm | 0.001271 | 0.001271 | 0.001271 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002537 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 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 : 10729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10729 -330.32014 -330.32014 194.84799 64.152137 -30.181913 550.57376 -330.32014 0 10758 -330.32427 -330.32427 50.729062 35.605227 109.4114 7.170563 -330.32427 0 Loop time of 0.054549 on 1 procs for 29 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.320140586 -330.324269524 -330.324269524 Force two-norm initial, final = 0.72347 0.144427 Force max component initial, final = 0.682728 0.135718 Final line search alpha, max atom move = 5.6215e-07 7.62939e-08 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036713 | 0.036713 | 0.036713 | 0.0 | 67.30 Neigh | 0.012188 | 0.012188 | 0.012188 | 0.0 | 22.34 Comm | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003642 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10758 -330.2465 -330.2465 242.32709 -19.066597 118.14961 627.89824 -330.2465 0 10778 -330.25011 -330.25011 34.714032 79.961857 -0.89926668 25.079507 -330.25011 0 Loop time of 0.044076 on 1 procs for 20 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.246502444 -330.250107662 -330.250107662 Force two-norm initial, final = 0.823184 0.108593 Force max component initial, final = 0.778742 0.0992252 Final line search alpha, max atom move = 7.68897e-07 7.62939e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029869 | 0.029869 | 0.029869 | 0.0 | 67.77 Neigh | 0.0097489 | 0.0097489 | 0.0097489 | 0.0 | 22.12 Comm | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.06 Other | | 0.002873 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 22 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 : 10778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10778 -330.16587 -330.16587 232.98173 -19.576116 17.638601 700.88272 -330.16587 0 10800 -330.17112 -330.17112 -141.63766 -370.27426 13.91288 -68.551602 -330.17112 0 10810 -330.17161 -330.17161 14.221296 21.918974 3.7834612 16.961452 -330.17161 0 Loop time of 0.0586741 on 1 procs for 32 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.165870677 -330.171607276 -330.171607276 Force two-norm initial, final = 0.903437 0.0548262 Force max component initial, final = 0.869464 0.0272035 Final line search alpha, max atom move = 2.80456e-06 7.62939e-08 Iterations, force evaluations = 32 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037815 | 0.037815 | 0.037815 | 0.0 | 64.45 Neigh | 0.01479 | 0.01479 | 0.01479 | 0.0 | 25.21 Comm | 0.002198 | 0.002198 | 0.002198 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.003813 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 35 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 : 10810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10810 -330.08774 -330.08774 222.83956 -77.565227 31.377524 714.70637 -330.08774 0 10857 -330.09515 -330.09515 3.7401921 19.559378 10.531809 -18.870611 -330.09515 0 Loop time of 0.0805089 on 1 procs for 47 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.08774315 -330.095145088 -330.095145088 Force two-norm initial, final = 0.932551 0.0447465 Force max component initial, final = 0.886839 0.0242827 Final line search alpha, max atom move = 3.1419e-06 7.62939e-08 Iterations, force evaluations = 47 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051858 | 0.051858 | 0.051858 | 0.0 | 64.41 Neigh | 0.020255 | 0.020255 | 0.020255 | 0.0 | 25.16 Comm | 0.0029795 | 0.0029795 | 0.0029795 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.08 Other | | 0.005351 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 49 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 : 10857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10857 -330.01929 -330.01929 221.19383 -40.459203 44.984475 659.0562 -330.01929 0 10900 -330.0248 -330.0248 -17.065855 -25.276447 -5.5039891 -20.41713 -330.0248 0 10929 -330.02567 -330.02567 52.646409 36.515767 49.709876 71.713583 -330.02567 0 Loop time of 0.10788 on 1 procs for 72 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.019293719 -330.025674533 -330.025674533 Force two-norm initial, final = 0.852893 0.120547 Force max component initial, final = 0.818018 0.0889965 Final line search alpha, max atom move = 7.72453e-07 6.87457e-08 Iterations, force evaluations = 72 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071122 | 0.071122 | 0.071122 | 0.0 | 65.93 Neigh | 0.025589 | 0.025589 | 0.025589 | 0.0 | 23.72 Comm | 0.0039878 | 0.0039878 | 0.0039878 | 0.0 | 3.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.10 Other | | 0.007053 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 10929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10929 -329.96156 -329.96156 264.84151 9.2702444 88.832332 696.42195 -329.96156 0 10999 -329.96702 -329.96702 14.526235 11.468438 6.9837733 25.126494 -329.96702 0 Loop time of 0.105291 on 1 procs for 70 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.961555357 -329.967017037 -329.967017037 Force two-norm initial, final = 0.894105 0.0637337 Force max component initial, final = 0.864613 0.0311913 Final line search alpha, max atom move = 2.446e-06 7.62939e-08 Iterations, force evaluations = 70 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070959 | 0.070959 | 0.070959 | 0.0 | 67.39 Neigh | 0.023929 | 0.023929 | 0.023929 | 0.0 | 22.73 Comm | 0.0036857 | 0.0036857 | 0.0036857 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.08 Other | | 0.006635 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10999 -329.91622 -329.91622 200.65459 -7.456802 46.946233 562.47433 -329.91622 0 11000 -329.91632 -329.91632 -196.25821 -283.29762 -254.80693 -50.670094 -329.91632 0 11023 -329.91874 -329.91874 22.486574 23.646343 24.552434 19.260944 -329.91874 0 Loop time of 0.058373 on 1 procs for 24 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.916218548 -329.918742815 -329.918742815 Force two-norm initial, final = 0.720722 0.0645463 Force max component initial, final = 0.698551 0.030501 Final line search alpha, max atom move = 2.50136e-06 7.62939e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036053 | 0.036053 | 0.036053 | 0.0 | 61.76 Neigh | 0.016269 | 0.016269 | 0.016269 | 0.0 | 27.87 Comm | 0.0022266 | 0.0022266 | 0.0022266 | 0.0 | 3.81 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.07 Other | | 0.003762 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 30 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 : 11023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11023 -329.87966 -329.87966 175.83912 4.445053 61.967729 461.10459 -329.87966 0 11069 -329.88348 -329.88348 6.4082534 -3.9785866 -1.3899825 24.593329 -329.88348 0 Loop time of 0.0847611 on 1 procs for 46 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.879657171 -329.88347717 -329.88347717 Force two-norm initial, final = 0.593058 0.0453392 Force max component initial, final = 0.572799 0.0305501 Final line search alpha, max atom move = 5.00329e-06 1.52851e-07 Iterations, force evaluations = 46 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054141 | 0.054141 | 0.054141 | 0.0 | 63.87 Neigh | 0.021871 | 0.021871 | 0.021871 | 0.0 | 25.80 Comm | 0.0031173 | 0.0031173 | 0.0031173 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.08 Other | | 0.005566 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 48 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 : 11069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11069 -329.85685 -329.85685 123.1602 -15.330916 30.637916 354.1736 -329.85685 0 11100 -329.85788 -329.85788 -33.6298 32.659 -69.121037 -64.427362 -329.85788 0 11127 -329.85934 -329.85934 8.5931864 6.4655738 11.281186 8.0327989 -329.85934 0 Loop time of 0.0946171 on 1 procs for 58 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.856851057 -329.859341191 -329.859341191 Force two-norm initial, final = 0.451236 0.0241357 Force max component initial, final = 0.440075 0.0140198 Final line search alpha, max atom move = 1.08838e-05 1.52588e-07 Iterations, force evaluations = 58 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066058 | 0.066058 | 0.066058 | 0.0 | 69.82 Neigh | 0.018509 | 0.018509 | 0.018509 | 0.0 | 19.56 Comm | 0.0031908 | 0.0031908 | 0.0031908 | 0.0 | 3.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.07 Other | | 0.006779 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 45 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 : 11127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11127 -329.84334 -329.84334 87.983382 5.2340006 34.490824 224.22532 -329.84334 0 11136 -329.84362 -329.84362 16.004569 19.809623 17.289073 10.91501 -329.84362 0 Loop time of 0.0238171 on 1 procs for 9 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.843341432 -329.843622439 -329.843622439 Force two-norm initial, final = 0.289549 0.0412618 Force max component initial, final = 0.278656 0.0246221 Final line search alpha, max atom move = 5.14448e-06 1.26668e-07 Iterations, force evaluations = 9 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016395 | 0.016395 | 0.016395 | 0.0 | 68.84 Neigh | 0.0051279 | 0.0051279 | 0.0051279 | 0.0 | 21.53 Comm | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.00144 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 14 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 : 11136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11136 -329.83659 -329.83659 54.493403 23.91862 28.076307 111.48528 -329.83659 0 11137 -329.83659 -329.83659 54.493403 23.91862 28.076307 111.48528 -329.83659 0 Loop time of 0.0147409 on 1 procs for 1 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.836585454 -329.836585454 -329.836585454 Force two-norm initial, final = 0.151358 0.151358 Force max component initial, final = 0.138562 0.138562 Final line search alpha, max atom move = 2.75306e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012501 | 0.012501 | 0.012501 | 0.0 | 84.80 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 4.99 Comm | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001064 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 11137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11137 -329.83814 -329.83814 47.918073 28.610133 24.523667 90.62042 -329.83814 0 11138 -329.83814 -329.83814 47.918073 28.610133 24.523667 90.62042 -329.83814 0 Loop time of 0.0153852 on 1 procs for 1 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.838135078 -329.838135078 -329.838135078 Force two-norm initial, final = 0.127067 0.127067 Force max component initial, final = 0.11263 0.11263 Final line search alpha, max atom move = 6.77387e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012976 | 0.012976 | 0.012976 | 0.0 | 84.34 Neigh | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 4.52 Comm | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001257 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11138 -329.84818 -329.84818 -2.8333573 34.158523 7.0419921 -49.700587 -329.84818 0 11148 -329.84821 -329.84821 6.7213796 7.1877541 5.7330701 7.2433146 -329.84821 0 Loop time of 0.025969 on 1 procs for 10 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.848178475 -329.848211865 -329.848211865 Force two-norm initial, final = 0.0789854 0.0194187 Force max component initial, final = 0.0617715 0.00900288 Final line search alpha, max atom move = 3.05176e-05 2.74746e-07 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020948 | 0.020948 | 0.020948 | 0.0 | 80.66 Neigh | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 8.52 Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.00197 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 11148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11148 -329.86645 -329.86645 -80.602963 18.091879 -22.983419 -236.91735 -329.86645 0 11177 -329.867 -329.867 23.122967 34.420079 13.386733 21.56209 -329.867 0 Loop time of 0.0560849 on 1 procs for 29 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.866451907 -329.867002908 -329.867002908 Force two-norm initial, final = 0.306964 0.055367 Force max component initial, final = 0.294454 0.0427718 Final line search alpha, max atom move = 2.48096e-06 1.06115e-07 Iterations, force evaluations = 29 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039927 | 0.039927 | 0.039927 | 0.0 | 71.19 Neigh | 0.010254 | 0.010254 | 0.010254 | 0.0 | 18.28 Comm | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003875 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11177 -329.89405 -329.89405 -95.899926 52.438105 -23.407489 -316.7304 -329.89405 0 11184 -329.89486 -329.89486 89.506183 61.918662 49.822786 156.7771 -329.89486 0 Loop time of 0.027247 on 1 procs for 7 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.894050826 -329.894855437 -329.894855437 Force two-norm initial, final = 0.413426 0.22252 Force max component initial, final = 0.393595 0.19485 Final line search alpha, max atom move = 1.51258e-07 2.94726e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020564 | 0.020564 | 0.020564 | 0.0 | 75.47 Neigh | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 13.78 Comm | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.27 Other | | 0.001959 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11184 -329.93024 -329.93024 -57.707441 79.882425 8.2548626 -261.25961 -329.93024 0 11200 -329.93293 -329.93293 -83.695593 -140.06156 -38.883051 -72.142169 -329.93293 0 11235 -329.93388 -329.93388 -3.1003535 0.86269446 -20.453192 10.289437 -329.93388 0 Loop time of 0.071883 on 1 procs for 51 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.930241776 -329.93388245 -329.93388245 Force two-norm initial, final = 0.374275 0.0312842 Force max component initial, final = 0.32459 0.0254076 Final line search alpha, max atom move = 8.93421e-06 2.26997e-07 Iterations, force evaluations = 51 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049187 | 0.049187 | 0.049187 | 0.0 | 68.43 Neigh | 0.014901 | 0.014901 | 0.014901 | 0.0 | 20.73 Comm | 0.0025582 | 0.0025582 | 0.0025582 | 0.0 | 3.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.08 Other | | 0.005163 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11235 -329.98019 -329.98019 -182.87876 12.99654 -64.056201 -497.57662 -329.98019 0 11245 -329.98201 -329.98201 42.705567 45.524695 39.267834 43.32417 -329.98201 0 Loop time of 0.026684 on 1 procs for 10 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.980194923 -329.982008192 -329.982008192 Force two-norm initial, final = 0.643903 0.112764 Force max component initial, final = 0.618098 0.0565296 Final line search alpha, max atom move = 7.98947e-07 4.51642e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018162 | 0.018162 | 0.018162 | 0.0 | 68.06 Neigh | 0.0059299 | 0.0059299 | 0.0059299 | 0.0 | 22.22 Comm | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.001598 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 16 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 : 11245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11245 -330.03548 -330.03548 -155.51696 53.051639 -3.2670713 -516.33545 -330.03548 0 11300 -330.04355 -330.04355 12.491784 20.817588 22.093698 -5.4359322 -330.04355 0 Loop time of 0.078692 on 1 procs for 55 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.035476842 -330.043547842 -330.043547842 Force two-norm initial, final = 0.683528 0.0570712 Force max component initial, final = 0.641224 0.0274301 Final line search alpha, max atom move = 1.94008e-06 5.32166e-08 Iterations, force evaluations = 55 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051441 | 0.051441 | 0.051441 | 0.0 | 65.37 Neigh | 0.019602 | 0.019602 | 0.019602 | 0.0 | 24.91 Comm | 0.0029294 | 0.0029294 | 0.0029294 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.08 Other | | 0.004655 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 11300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11300 -330.10773 -330.10773 -195.1241 56.165729 -15.779534 -625.75849 -330.10773 0 11320 -330.11208 -330.11208 50.587952 49.853399 46.303673 55.606782 -330.11208 0 Loop time of 0.038687 on 1 procs for 20 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.107733668 -330.112077324 -330.112077324 Force two-norm initial, final = 0.81217 0.128101 Force max component initial, final = 0.776883 0.0690479 Final line search alpha, max atom move = 6.88883e-07 4.75659e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027018 | 0.027018 | 0.027018 | 0.0 | 69.84 Neigh | 0.0076239 | 0.0076239 | 0.0076239 | 0.0 | 19.71 Comm | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.002641 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11320 -330.18161 -330.18161 -150.84172 115.12964 15.37083 -583.02563 -330.18161 0 11359 -330.18761 -330.18761 32.123845 85.297773 10.645549 0.42821383 -330.18761 0 Loop time of 0.063184 on 1 procs for 39 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.18160986 -330.187611634 -330.187611634 Force two-norm initial, final = 0.760388 0.114494 Force max component initial, final = 0.723585 0.105816 Final line search alpha, max atom move = 6.83481e-07 7.23234e-08 Iterations, force evaluations = 39 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040506 | 0.040506 | 0.040506 | 0.0 | 64.11 Neigh | 0.016091 | 0.016091 | 0.016091 | 0.0 | 25.47 Comm | 0.002409 | 0.002409 | 0.002409 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.08 Other | | 0.004126 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 11359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11359 -330.25632 -330.25632 -162.98503 145.26343 -11.19667 -623.02187 -330.25632 0 11400 -330.26429 -330.26429 68.895182 492.18179 -234.85425 -50.641992 -330.26429 0 11410 -330.26495 -330.26495 4.6082911 26.257099 -8.9711669 -3.461059 -330.26495 0 Loop time of 0.0696712 on 1 procs for 51 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.25631929 -330.264951787 -330.264951787 Force two-norm initial, final = 0.826329 0.0495635 Force max component initial, final = 0.773027 0.0325606 Final line search alpha, max atom move = 4.68628e-06 1.52588e-07 Iterations, force evaluations = 51 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048249 | 0.048249 | 0.048249 | 0.0 | 69.25 Neigh | 0.014172 | 0.014172 | 0.014172 | 0.0 | 20.34 Comm | 0.0024762 | 0.0024762 | 0.0024762 | 0.0 | 3.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.09 Other | | 0.004685 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 11410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11410 -330.33133 -330.33133 -196.58648 42.261046 -19.145751 -612.87474 -330.33133 0 11420 -330.33404 -330.33404 44.11789 46.347447 44.867293 41.138932 -330.33404 0 Loop time of 0.0281549 on 1 procs for 10 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.331329924 -330.334035209 -330.334035209 Force two-norm initial, final = 0.787851 0.119696 Force max component initial, final = 0.760243 0.0574645 Final line search alpha, max atom move = 7.96708e-07 4.57824e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020247 | 0.020247 | 0.020247 | 0.0 | 71.91 Neigh | 0.004915 | 0.004915 | 0.004915 | 0.0 | 17.46 Comm | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.001986 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11420 -330.38759 -330.38759 -143.71939 -2.8052915 48.65923 -477.0121 -330.38759 0 11436 -330.39282 -330.39282 37.123572 7.9286948 16.27459 87.167432 -330.39282 0 Loop time of 0.0352669 on 1 procs for 16 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.387591225 -330.392816688 -330.392816688 Force two-norm initial, final = 0.634878 0.128711 Force max component initial, final = 0.591555 0.108126 Final line search alpha, max atom move = 7.20374e-07 7.78914e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023678 | 0.023678 | 0.023678 | 0.0 | 67.14 Neigh | 0.0079811 | 0.0079811 | 0.0079811 | 0.0 | 22.63 Comm | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.002307 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11436 -330.43231 -330.43231 -123.26819 -94.763542 45.34043 -320.38147 -330.43231 0 11500 -330.43948 -330.43948 -79.467809 39.659832 -183.94846 -94.114797 -330.43948 0 11516 -330.44057 -330.44057 15.807441 -17.114082 10.749173 53.787231 -330.44057 0 Loop time of 0.127407 on 1 procs for 80 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.432305371 -330.440573512 -330.440573512 Force two-norm initial, final = 0.455363 0.0785086 Force max component initial, final = 0.397225 0.0666976 Final line search alpha, max atom move = 1.14388e-06 7.62939e-08 Iterations, force evaluations = 80 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077863 | 0.077863 | 0.077863 | 0.0 | 61.11 Neigh | 0.036218 | 0.036218 | 0.036218 | 0.0 | 28.43 Comm | 0.004894 | 0.004894 | 0.004894 | 0.0 | 3.84 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.09 Other | | 0.008296 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11516 -330.46321 -330.46321 -94.69437 -152.14461 78.805272 -210.74377 -330.46321 0 11527 -330.46383 -330.46383 20.6064 -5.8302601 20.699381 46.95008 -330.46383 0 Loop time of 0.0250721 on 1 procs for 11 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.463208032 -330.463825892 -330.463825892 Force two-norm initial, final = 0.348476 0.0766908 Force max component initial, final = 0.26124 0.0582038 Final line search alpha, max atom move = 1.17603e-06 6.84492e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018827 | 0.018827 | 0.018827 | 0.0 | 75.09 Neigh | 0.0036597 | 0.0036597 | 0.0036597 | 0.0 | 14.60 Comm | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.001728 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11527 -330.46495 -330.46495 -18.578826 -149.15126 123.99447 -30.579691 -330.46495 0 11529 -330.46498 -330.46498 55.137397 44.589267 60.653997 60.168928 -330.46498 0 Loop time of 0.0150671 on 1 procs for 2 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.464948296 -330.464981605 -330.464981605 Force two-norm initial, final = 0.248714 0.129856 Force max component initial, final = 0.184867 0.0751604 Final line search alpha, max atom move = 6.67622e-07 5.01788e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013244 | 0.013244 | 0.013244 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.14 Other | | 0.001378 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 11529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11529 -330.44614 -330.44614 83.336321 -97.884877 187.54305 160.3508 -330.44614 0 11538 -330.44641 -330.44641 29.365403 -6.8210875 63.999079 30.918217 -330.44641 0 Loop time of 0.0221701 on 1 procs for 9 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.446139507 -330.446412039 -330.446412039 Force two-norm initial, final = 0.333299 0.09607 Force max component initial, final = 0.232435 0.0793123 Final line search alpha, max atom move = 9.16637e-07 7.27006e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016302 | 0.016302 | 0.016302 | 0.0 | 73.53 Neigh | 0.0035684 | 0.0035684 | 0.0035684 | 0.0 | 16.10 Comm | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.07 Other | | 0.001538 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 10 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 : 11538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11538 -330.41151 -330.41151 113.38134 -141.92652 199.88909 282.18145 -330.41151 0 11547 -330.41196 -330.41196 4.3818856 24.152837 -30.821746 19.814566 -330.41196 0 Loop time of 0.025351 on 1 procs for 9 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.411511256 -330.411964512 -330.411964512 Force two-norm initial, final = 0.469594 0.0624752 Force max component initial, final = 0.349745 0.0381968 Final line search alpha, max atom move = 1.80322e-06 6.88774e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019104 | 0.019104 | 0.019104 | 0.0 | 75.36 Neigh | 0.0035536 | 0.0035536 | 0.0035536 | 0.0 | 14.02 Comm | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001838 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 10 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 : 11547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11547 -330.37483 -330.37483 157.62499 82.874875 -19.256732 409.25682 -330.37483 0 11563 -330.37598 -330.37598 19.661589 8.9677961 30.914924 19.102048 -330.37598 0 Loop time of 0.035392 on 1 procs for 16 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.374829582 -330.375980331 -330.375980331 Force two-norm initial, final = 0.530667 0.0557823 Force max component initial, final = 0.507304 0.0383333 Final line search alpha, max atom move = 2.15971e-06 8.27885e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025188 | 0.025188 | 0.025188 | 0.0 | 71.17 Neigh | 0.0064561 | 0.0064561 | 0.0064561 | 0.0 | 18.24 Comm | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.002424 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11563 -330.32448 -330.32448 157.93463 -102.75684 146.34194 430.2188 -330.32448 0 11589 -330.32713 -330.32713 23.469528 47.616586 9.5235875 13.268411 -330.32713 0 Loop time of 0.041672 on 1 procs for 26 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.324478405 -330.327130277 -330.327130277 Force two-norm initial, final = 0.603005 0.0712393 Force max component initial, final = 0.533366 0.0590581 Final line search alpha, max atom move = 1.29185e-06 7.62939e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028798 | 0.028798 | 0.028798 | 0.0 | 69.11 Neigh | 0.0087843 | 0.0087843 | 0.0087843 | 0.0 | 21.08 Comm | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.002616 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11589 -330.27427 -330.27427 181.74083 -32.087332 106.64106 470.66876 -330.27427 0 11600 -330.27593 -330.27593 -288.43624 -344.85216 -228.16088 -292.29567 -330.27593 0 11605 -330.27619 -330.27619 -0.78738012 -9.437036 -27.053009 34.127904 -330.27619 0 Loop time of 0.0400848 on 1 procs for 16 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.274271129 -330.276193903 -330.276193903 Force two-norm initial, final = 0.619074 0.0687592 Force max component initial, final = 0.583606 0.0423123 Final line search alpha, max atom move = 2.29739e-06 9.72076e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024707 | 0.024707 | 0.024707 | 0.0 | 61.64 Neigh | 0.011242 | 0.011242 | 0.011242 | 0.0 | 28.05 Comm | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 4.01 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.10 Other | | 0.002469 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11605 -330.2254 -330.2254 161.84541 -72.460028 52.329403 505.66686 -330.2254 0 11653 -330.22961 -330.22961 27.716732 21.682063 36.058822 25.409311 -330.22961 0 Loop time of 0.07043 on 1 procs for 48 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.225404485 -330.229614033 -330.229614033 Force two-norm initial, final = 0.664299 0.0638632 Force max component initial, final = 0.627128 0.044731 Final line search alpha, max atom move = 1.70562e-06 7.62939e-08 Iterations, force evaluations = 48 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045749 | 0.045749 | 0.045749 | 0.0 | 64.96 Neigh | 0.017693 | 0.017693 | 0.017693 | 0.0 | 25.12 Comm | 0.002583 | 0.002583 | 0.002583 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.06 Other | | 0.004363 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11653 -330.18645 -330.18645 171.34332 -31.998644 93.505484 452.52313 -330.18645 0 11699 -330.18881 -330.18881 23.504806 20.752649 22.17913 27.582641 -330.18881 0 Loop time of 0.0749838 on 1 procs for 46 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.186451935 -330.188813693 -330.188813693 Force two-norm initial, final = 0.591787 0.0636112 Force max component initial, final = 0.561317 0.0342092 Final line search alpha, max atom move = 1.82126e-06 6.2304e-08 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047005 | 0.047005 | 0.047005 | 0.0 | 62.69 Neigh | 0.020449 | 0.020449 | 0.020449 | 0.0 | 27.27 Comm | 0.0027964 | 0.0027964 | 0.0027964 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.07 Other | | 0.004684 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 52 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 : 11699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11699 -330.15405 -330.15405 141.60991 -27.072998 61.25697 390.64576 -330.15405 0 11700 -330.1541 -330.1541 -145.84005 -216.338 -172.56316 -48.618985 -330.1541 0 11740 -330.15596 -330.15596 51.405891 79.532864 28.726983 45.957827 -330.15596 0 Loop time of 0.0701699 on 1 procs for 41 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.154053928 -330.155961742 -330.155961742 Force two-norm initial, final = 0.512066 0.121917 Force max component initial, final = 0.484649 0.098696 Final line search alpha, max atom move = 6.18778e-07 6.1071e-08 Iterations, force evaluations = 41 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045597 | 0.045597 | 0.045597 | 0.0 | 64.98 Neigh | 0.017328 | 0.017328 | 0.017328 | 0.0 | 24.69 Comm | 0.0026398 | 0.0026398 | 0.0026398 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.07 Other | | 0.004537 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 40 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 : 11740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11740 -330.13131 -330.13131 137.26584 43.04785 51.582402 317.16725 -330.13131 0 11754 -330.13198 -330.13198 49.906611 73.10577 19.510204 57.103859 -330.13198 0 Loop time of 0.0310421 on 1 procs for 14 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.131308573 -330.131978272 -330.131978272 Force two-norm initial, final = 0.410485 0.12421 Force max component initial, final = 0.393539 0.0907249 Final line search alpha, max atom move = 7.40432e-07 6.71756e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020572 | 0.020572 | 0.020572 | 0.0 | 66.27 Neigh | 0.0073304 | 0.0073304 | 0.0073304 | 0.0 | 23.61 Comm | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.001999 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 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 : 11754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11754 -330.11785 -330.11785 104.72665 52.599226 32.096493 229.48422 -330.11785 0 11792 -330.11953 -330.11953 59.90091 81.016221 -5.9128087 104.59932 -330.11953 0 Loop time of 0.067945 on 1 procs for 38 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.11784991 -330.119532041 -330.119532041 Force two-norm initial, final = 0.306602 0.16586 Force max component initial, final = 0.284772 0.129799 Final line search alpha, max atom move = 3.38212e-07 4.38996e-08 Iterations, force evaluations = 38 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043725 | 0.043725 | 0.043725 | 0.0 | 64.35 Neigh | 0.017153 | 0.017153 | 0.017153 | 0.0 | 25.24 Comm | 0.0025892 | 0.0025892 | 0.0025892 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.08 Other | | 0.004427 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 42 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 : 11792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11792 -330.11702 -330.11702 82.436785 83.152812 -0.84508259 165.00263 -330.11702 0 11800 -330.11702 -330.11702 78.249506 79.089292 -3.9226874 159.58191 -330.11702 0 11807 -330.11702 -330.11702 78.249497 79.089284 -3.9226941 159.5819 -330.11702 0 Loop time of 0.040858 on 1 procs for 15 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.117023906 -330.117024601 -330.117024601 Force two-norm initial, final = 0.231487 0.223348 Force max component initial, final = 0.204769 0.198042 Final line search alpha, max atom move = 0.0126236 0.0025 Iterations, force evaluations = 15 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02512 | 0.02512 | 0.02512 | 0.0 | 61.48 Neigh | 0.011304 | 0.011304 | 0.011304 | 0.0 | 27.67 Comm | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 4.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.07 Other | | 0.002548 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 11807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11807 -330.12571 -330.12571 70.269584 103.13954 -4.518327 112.18754 -330.12571 0 11809 -330.12571 -330.12571 18.990412 46.99657 -42.355478 52.330145 -330.12571 0 Loop time of 0.0186551 on 1 procs for 2 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.125711349 -330.125711928 -330.125711928 Force two-norm initial, final = 0.190389 0.104076 Force max component initial, final = 0.139226 0.0649437 Final line search alpha, max atom move = 5.87385e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015131 | 0.015131 | 0.015131 | 0.0 | 81.11 Neigh | 0.001478 | 0.001478 | 0.001478 | 0.0 | 7.92 Comm | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.00145 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11809 -330.14469 -330.14469 -20.346621 87.319873 -49.859854 -98.499882 -330.14469 0 11818 -330.14488 -330.14488 12.77807 -4.2774268 4.8155043 37.796134 -330.14488 0 Loop time of 0.024821 on 1 procs for 9 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.144686624 -330.144881023 -330.144881023 Force two-norm initial, final = 0.183097 0.051071 Force max component initial, final = 0.122245 0.0469107 Final line search alpha, max atom move = 3.1847e-06 1.49396e-07 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0193 | 0.0193 | 0.0193 | 0.0 | 77.76 Neigh | 0.0029998 | 0.0029998 | 0.0029998 | 0.0 | 12.09 Comm | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001702 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11818 -330.17268 -330.17268 -58.448366 44.949465 -13.428275 -206.86629 -330.17268 0 11855 -330.17353 -330.17353 7.8845742 4.3154561 3.8672434 15.471023 -330.17353 0 Loop time of 0.0594049 on 1 procs for 37 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.172678873 -330.173533086 -330.173533086 Force two-norm initial, final = 0.277642 0.0240398 Force max component initial, final = 0.256724 0.0192012 Final line search alpha, max atom move = 1.52588e-05 2.92987e-07 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039708 | 0.039708 | 0.039708 | 0.0 | 66.84 Neigh | 0.013872 | 0.013872 | 0.013872 | 0.0 | 23.35 Comm | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.09 Other | | 0.003577 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11855 -330.20882 -330.20882 -93.134891 56.973579 -29.577651 -306.8006 -330.20882 0 11874 -330.20987 -330.20987 0.011095221 2.3037932 -14.054059 11.783552 -330.20987 0 Loop time of 0.0469952 on 1 procs for 19 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.208817529 -330.209871923 -330.209871923 Force two-norm initial, final = 0.406108 0.0344253 Force max component initial, final = 0.380711 0.0174371 Final line search alpha, max atom move = 9.42033e-06 1.64263e-07 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033528 | 0.033528 | 0.033528 | 0.0 | 71.34 Neigh | 0.0082982 | 0.0082982 | 0.0082982 | 0.0 | 17.66 Comm | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.003507 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 11874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11874 -330.25094 -330.25094 -125.62847 53.846651 -64.427789 -366.30427 -330.25094 0 11897 -330.25253 -330.25253 54.49006 26.905025 80.567547 55.997609 -330.25253 0 Loop time of 0.040652 on 1 procs for 23 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.250937 -330.252530214 -330.252530214 Force two-norm initial, final = 0.483237 0.134577 Force max component initial, final = 0.454496 0.0999504 Final line search alpha, max atom move = 5.26852e-07 5.26591e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028935 | 0.028935 | 0.028935 | 0.0 | 71.18 Neigh | 0.0076427 | 0.0076427 | 0.0076427 | 0.0 | 18.80 Comm | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.002646 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 11897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11897 -330.2981 -330.2981 -87.777918 79.553148 12.118118 -355.00502 -330.2981 0 11900 -330.29824 -330.29824 22.433227 -70.626609 -25.419509 163.3458 -330.29824 0 11906 -330.29918 -330.29918 43.818974 40.617861 25.854193 64.984869 -330.29918 0 Loop time of 0.02456 on 1 procs for 9 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.298104527 -330.299183182 -330.299183182 Force two-norm initial, final = 0.465929 0.116361 Force max component initial, final = 0.440386 0.0806287 Final line search alpha, max atom move = 6.79568e-07 5.47926e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017502 | 0.017502 | 0.017502 | 0.0 | 71.26 Neigh | 0.0046077 | 0.0046077 | 0.0046077 | 0.0 | 18.76 Comm | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 3.59 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001533 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11906 -330.34498 -330.34498 -98.25866 101.89098 -57.943399 -338.72357 -330.34498 0 11965 -330.34921 -330.34921 -18.127066 -43.270864 1.3298391 -12.440174 -330.34921 0 Loop time of 0.0821002 on 1 procs for 59 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.344975462 -330.349214366 -330.349214366 Force two-norm initial, final = 0.46812 0.0590916 Force max component initial, final = 0.420126 0.053654 Final line search alpha, max atom move = 3.07678e-06 1.65081e-07 Iterations, force evaluations = 59 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055059 | 0.055059 | 0.055059 | 0.0 | 67.06 Neigh | 0.018669 | 0.018669 | 0.018669 | 0.0 | 22.74 Comm | 0.003 | 0.003 | 0.003 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.09 Other | | 0.005296 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11965 -330.39325 -330.39325 -146.38648 46.457894 -99.31531 -386.30203 -330.39325 0 11991 -330.39466 -330.39466 10.904547 -41.656649 31.590787 42.779504 -330.39466 0 Loop time of 0.0434439 on 1 procs for 26 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.393245703 -330.394657533 -330.394657533 Force two-norm initial, final = 0.514425 0.087007 Force max component initial, final = 0.47909 0.0530631 Final line search alpha, max atom move = 8.75102e-07 4.64356e-08 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031901 | 0.031901 | 0.031901 | 0.0 | 73.43 Neigh | 0.0069911 | 0.0069911 | 0.0069911 | 0.0 | 16.09 Comm | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003063 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 11991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11991 -330.42949 -330.42949 -89.490859 59.569629 -76.052942 -251.98926 -330.42949 0 12000 -330.43037 -330.43037 48.695025 68.545955 33.257791 44.28133 -330.43037 0 12001 -330.43037 -330.43037 48.695025 68.545955 33.257791 44.28133 -330.43037 0 Loop time of 0.0249472 on 1 procs for 10 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.429487251 -330.430369839 -330.430369839 Force two-norm initial, final = 0.355171 0.118227 Force max component initial, final = 0.312464 0.0849747 Final line search alpha, max atom move = 4.23957e-07 3.60256e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018696 | 0.018696 | 0.018696 | 0.0 | 74.94 Neigh | 0.003746 | 0.003746 | 0.003746 | 0.0 | 15.02 Comm | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 3.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.05 Other | | 0.00166 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 12001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12001 -330.4505 -330.4505 -12.202681 164.74362 -68.435318 -132.91634 -330.4505 0 12003 -330.45053 -330.45053 38.934661 29.556514 19.633417 67.614052 -330.45053 0 Loop time of 0.0154929 on 1 procs for 2 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.450495963 -330.450531815 -330.450531815 Force two-norm initial, final = 0.291535 0.133433 Force max component initial, final = 0.204251 0.0838397 Final line search alpha, max atom move = 4.87399e-07 4.08633e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013167 | 0.013167 | 0.013167 | 0.0 | 84.99 Neigh | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 4.73 Comm | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001107 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12003 -330.45197 -330.45197 33.602971 117.25157 -59.317491 42.874834 -330.45197 0 12004 -330.45197 -330.45197 33.602971 117.25157 -59.317491 42.874834 -330.45197 0 Loop time of 0.015168 on 1 procs for 1 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.451966974 -330.451966974 -330.451966974 Force two-norm initial, final = 0.197424 0.197424 Force max component initial, final = 0.145363 0.145363 Final line search alpha, max atom move = 2.62426e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013605 | 0.013605 | 0.013605 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000422 | 0.000422 | 0.000422 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.14 Other | | 0.00112 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12004 -330.43294 -330.43294 92.960766 196.40139 -106.9421 189.423 -330.43294 0 12024 -330.43362 -330.43362 41.504096 61.837887 17.919664 44.754737 -330.43362 0 Loop time of 0.0440829 on 1 procs for 20 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.432943588 -330.433623145 -330.433623145 Force two-norm initial, final = 0.366949 0.101512 Force max component initial, final = 0.243489 0.0766551 Final line search alpha, max atom move = 8.34746e-07 6.39875e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030194 | 0.030194 | 0.030194 | 0.0 | 68.49 Neigh | 0.0092659 | 0.0092659 | 0.0092659 | 0.0 | 21.02 Comm | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.002978 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 20 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 : 12024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12024 -330.39253 -330.39253 160.76192 115.68874 -0.91067194 367.5077 -330.39253 0 12038 -330.39367 -330.39367 40.095768 71.977104 -5.6816941 53.991895 -330.39367 0 Loop time of 0.0321848 on 1 procs for 14 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.392533716 -330.393670235 -330.393670235 Force two-norm initial, final = 0.494775 0.114401 Force max component initial, final = 0.455639 0.0892542 Final line search alpha, max atom move = 8.15618e-07 7.27974e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02148 | 0.02148 | 0.02148 | 0.0 | 66.74 Neigh | 0.0075057 | 0.0075057 | 0.0075057 | 0.0 | 23.32 Comm | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.00203 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 18 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 : 12038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12038 -330.33428 -330.33428 198.06851 74.024375 -0.89865755 521.07982 -330.33428 0 12057 -330.33699 -330.33699 26.877714 84.101437 -20.379737 16.911442 -330.33699 0 Loop time of 0.0391262 on 1 procs for 19 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.334284035 -330.33699446 -330.33699446 Force two-norm initial, final = 0.679662 0.113077 Force max component initial, final = 0.646122 0.10432 Final line search alpha, max atom move = 7.36074e-07 7.67875e-08 Iterations, force evaluations = 19 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024816 | 0.024816 | 0.024816 | 0.0 | 63.43 Neigh | 0.010643 | 0.010643 | 0.010643 | 0.0 | 27.20 Comm | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Other | | 0.002218 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 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 : 12057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12057 -330.26544 -330.26544 201.98515 26.283194 -1.1065045 580.77877 -330.26544 0 12074 -330.26827 -330.26827 41.903838 51.399418 52.59756 21.714535 -330.26827 0 Loop time of 0.041708 on 1 procs for 17 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.265436814 -330.268273112 -330.268273112 Force two-norm initial, final = 0.746111 0.105768 Force max component initial, final = 0.720283 0.0652505 Final line search alpha, max atom move = 9.4157e-07 6.14379e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025334 | 0.025334 | 0.025334 | 0.0 | 60.74 Neigh | 0.012261 | 0.012261 | 0.012261 | 0.0 | 29.40 Comm | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002468 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 32 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 : 12074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12074 -330.18806 -330.18806 227.5404 -51.891017 78.698159 655.81406 -330.18806 0 12095 -330.19385 -330.19385 28.378401 36.211025 17.824536 31.099641 -330.19385 0 Loop time of 0.0461459 on 1 procs for 21 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.188063624 -330.193847218 -330.193847218 Force two-norm initial, final = 0.861902 0.0777079 Force max component initial, final = 0.81349 0.0449391 Final line search alpha, max atom move = 1.28909e-06 5.79304e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031027 | 0.031027 | 0.031027 | 0.0 | 67.24 Neigh | 0.010164 | 0.010164 | 0.010164 | 0.0 | 22.02 Comm | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.003228 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 25 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 : 12095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12095 -330.11335 -330.11335 223.84359 -66.353998 48.371053 689.5137 -330.11335 0 12100 -330.1153 -330.1153 -44.751074 -552.13667 -634.1688 1052.0522 -330.1153 0 12147 -330.12076 -330.12076 19.261232 25.762193 22.810961 9.2105413 -330.12076 0 Loop time of 0.0875049 on 1 procs for 52 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.113350935 -330.120758437 -330.120758437 Force two-norm initial, final = 0.89798 0.0481352 Force max component initial, final = 0.855494 0.0319791 Final line search alpha, max atom move = 4.56865e-06 1.46102e-07 Iterations, force evaluations = 52 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055047 | 0.055047 | 0.055047 | 0.0 | 62.91 Neigh | 0.02332 | 0.02332 | 0.02332 | 0.0 | 26.65 Comm | 0.0033836 | 0.0033836 | 0.0033836 | 0.0 | 3.87 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.08 Other | | 0.005672 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12147 -330.04768 -330.04768 223.76556 -37.237872 56.247028 652.28752 -330.04768 0 12200 -330.05248 -330.05248 3.5223733 -11.580842 11.645094 10.502868 -330.05248 0 12206 -330.05254 -330.05254 13.552626 0.55186661 0.65302903 39.452982 -330.05254 0 Loop time of 0.0820432 on 1 procs for 59 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.047677623 -330.052540063 -330.052540063 Force two-norm initial, final = 0.843105 0.0527558 Force max component initial, final = 0.809523 0.0489563 Final line search alpha, max atom move = 3.01308e-06 1.47509e-07 Iterations, force evaluations = 59 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05583 | 0.05583 | 0.05583 | 0.0 | 68.05 Neigh | 0.017892 | 0.017892 | 0.017892 | 0.0 | 21.81 Comm | 0.0029471 | 0.0029471 | 0.0029471 | 0.0 | 3.59 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.07 Other | | 0.005298 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12206 -329.98955 -329.98955 213.29595 -32.59048 36.143843 636.3345 -329.98955 0 12280 -329.99389 -329.99389 18.170697 37.736551 9.8111015 6.9644402 -329.99389 0 Loop time of 0.121706 on 1 procs for 74 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.98954546 -329.993889121 -329.993889121 Force two-norm initial, final = 0.815175 0.0530655 Force max component initial, final = 0.789947 0.0468663 Final line search alpha, max atom move = 3.25581e-06 1.52588e-07 Iterations, force evaluations = 74 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072892 | 0.072892 | 0.072892 | 0.0 | 59.89 Neigh | 0.036968 | 0.036968 | 0.036968 | 0.0 | 30.37 Comm | 0.0046277 | 0.0046277 | 0.0046277 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.07 Other | | 0.007136 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 90 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 : 12280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12280 -329.94266 -329.94266 196.67948 13.293149 46.846183 529.89912 -329.94266 0 12300 -329.94525 -329.94525 27.497801 23.772443 37.261159 21.459802 -329.94525 0 12320 -329.94559 -329.94559 -7.3733916 -14.990492 -14.053663 6.9239799 -329.94559 0 Loop time of 0.0693901 on 1 procs for 40 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.942661109 -329.945589157 -329.945589157 Force two-norm initial, final = 0.683889 0.033431 Force max component initial, final = 0.657995 0.0186203 Final line search alpha, max atom move = 1.23447e-05 2.29862e-07 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044434 | 0.044434 | 0.044434 | 0.0 | 64.03 Neigh | 0.018071 | 0.018071 | 0.018071 | 0.0 | 26.04 Comm | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 3.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.09 Other | | 0.00429 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 40 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 : 12320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12320 -329.90596 -329.90596 142.88811 -35.325132 23.412823 440.57665 -329.90596 0 12333 -329.90734 -329.90734 13.351079 24.700285 20.729599 -5.3766465 -329.90734 0 Loop time of 0.03771 on 1 procs for 13 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.905960821 -329.90733989 -329.90733989 Force two-norm initial, final = 0.568238 0.0725518 Force max component initial, final = 0.547228 0.0306888 Final line search alpha, max atom move = 1.24303e-06 3.8147e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026805 | 0.026805 | 0.026805 | 0.0 | 71.08 Neigh | 0.0070205 | 0.0070205 | 0.0070205 | 0.0 | 18.62 Comm | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.11 Other | | 0.002588 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 18 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 : 12333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12333 -329.8785 -329.8785 134.37829 14.331798 54.946734 333.85633 -329.8785 0 12361 -329.88104 -329.88104 19.99162 0.59528662 15.27526 44.104313 -329.88104 0 Loop time of 0.0547559 on 1 procs for 28 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.878503706 -329.881044697 -329.881044697 Force two-norm initial, final = 0.436562 0.0675133 Force max component initial, final = 0.41475 0.05479 Final line search alpha, max atom move = 2.21672e-06 1.21454e-07 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03376 | 0.03376 | 0.03376 | 0.0 | 61.66 Neigh | 0.015468 | 0.015468 | 0.015468 | 0.0 | 28.25 Comm | 0.0020957 | 0.0020957 | 0.0020957 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.003395 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 34 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 : 12361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12361 -329.86331 -329.86331 104.89767 2.3182126 41.215304 271.15949 -329.86331 0 12400 -329.86531 -329.86531 -58.843142 -48.151781 -108.57484 -19.802801 -329.86531 0 12414 -329.86563 -329.86563 22.513252 26.410206 21.672189 19.45736 -329.86563 0 Loop time of 0.080653 on 1 procs for 53 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.863312963 -329.865626148 -329.865626148 Force two-norm initial, final = 0.352198 0.0570685 Force max component initial, final = 0.336917 0.0328203 Final line search alpha, max atom move = 3.55133e-06 1.16556e-07 Iterations, force evaluations = 53 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050672 | 0.050672 | 0.050672 | 0.0 | 62.83 Neigh | 0.022198 | 0.022198 | 0.022198 | 0.0 | 27.52 Comm | 0.0030324 | 0.0030324 | 0.0030324 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.07 Other | | 0.004679 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 58 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 : 12414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12414 -329.8583 -329.8583 63.127438 33.316652 34.340952 121.72471 -329.8583 0 12415 -329.8583 -329.8583 63.127438 33.316652 34.340952 121.72471 -329.8583 0 Loop time of 0.0143869 on 1 procs for 1 steps with 116 atoms 111.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.858298806 -329.858298806 -329.858298806 Force two-norm initial, final = 0.170304 0.170304 Force max component initial, final = 0.151262 0.151262 Final line search alpha, max atom move = 2.52191e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012201 | 0.012201 | 0.012201 | 0.0 | 84.80 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 4.99 Comm | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.12 Other | | 0.001059 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 12415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12415 -329.86045 -329.86045 54.721863 38.355144 30.300167 95.510276 -329.86045 0 12416 -329.86045 -329.86045 54.721863 38.355144 30.300167 95.510276 -329.86045 0 Loop time of 0.01879 on 1 procs for 1 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.860452122 -329.860452122 -329.860452122 Force two-norm initial, final = 0.140864 0.140864 Force max component initial, final = 0.118686 0.118686 Final line search alpha, max atom move = 3.2141e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015696 | 0.015696 | 0.015696 | 0.0 | 83.53 Neigh | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 4.61 Comm | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001604 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 12416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12416 -329.87193 -329.87193 -1.3147567 42.087445 10.08109 -56.112806 -329.87193 0 12461 -329.8728 -329.8728 11.79624 7.0062728 9.4420328 18.940415 -329.8728 0 Loop time of 0.0671098 on 1 procs for 45 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.871931085 -329.87279809 -329.87279809 Force two-norm initial, final = 0.0931149 0.0310307 Force max component initial, final = 0.0697289 0.0235378 Final line search alpha, max atom move = 8.56961e-06 2.01709e-07 Iterations, force evaluations = 45 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048537 | 0.048537 | 0.048537 | 0.0 | 72.32 Neigh | 0.011482 | 0.011482 | 0.011482 | 0.0 | 17.11 Comm | 0.0023258 | 0.0023258 | 0.0023258 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.07 Other | | 0.004718 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 12461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12461 -329.89298 -329.89298 -81.807278 15.485725 -22.852228 -238.05533 -329.89298 0 12500 -329.89364 -329.89364 19.888392 17.264697 19.982936 22.417543 -329.89364 0 12502 -329.89364 -329.89364 11.029879 9.777349 8.6730632 14.639225 -329.89364 0 Loop time of 0.0709591 on 1 procs for 41 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.892983263 -329.893640994 -329.893640994 Force two-norm initial, final = 0.308252 0.0319498 Force max component initial, final = 0.295816 0.0181921 Final line search alpha, max atom move = 8.38757e-06 1.52588e-07 Iterations, force evaluations = 41 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048041 | 0.048041 | 0.048041 | 0.0 | 67.70 Neigh | 0.015445 | 0.015445 | 0.015445 | 0.0 | 21.77 Comm | 0.0025954 | 0.0025954 | 0.0025954 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.08 Other | | 0.004804 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12502 -329.92292 -329.92292 -112.21027 27.151644 -30.357303 -333.42515 -329.92292 0 12512 -329.92375 -329.92375 47.886575 61.173953 31.025564 51.46021 -329.92375 0 Loop time of 0.025496 on 1 procs for 10 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.922921383 -329.923753351 -329.923753351 Force two-norm initial, final = 0.432199 0.115161 Force max component initial, final = 0.414273 0.0759878 Final line search alpha, max atom move = 7.26005e-07 5.51675e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018426 | 0.018426 | 0.018426 | 0.0 | 72.27 Neigh | 0.0044799 | 0.0044799 | 0.0044799 | 0.0 | 17.57 Comm | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001692 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 12512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12512 -329.96123 -329.96123 -99.404827 81.555307 -10.086937 -369.68285 -329.96123 0 12534 -329.96419 -329.96419 31.577166 35.25486 30.51918 28.957458 -329.96419 0 Loop time of 0.0506289 on 1 procs for 22 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.961234055 -329.964191853 -329.964191853 Force two-norm initial, final = 0.498932 0.0854577 Force max component initial, final = 0.459233 0.0437811 Final line search alpha, max atom move = 1.12455e-06 4.92341e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031655 | 0.031655 | 0.031655 | 0.0 | 62.52 Neigh | 0.013874 | 0.013874 | 0.013874 | 0.0 | 27.40 Comm | 0.0019395 | 0.0019395 | 0.0019395 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003124 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 34 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 : 12534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12534 -330.01237 -330.01237 -143.98281 53.850648 -9.6704264 -476.12864 -330.01237 0 12576 -330.01517 -330.01517 46.413793 47.156893 79.513715 12.57077 -330.01517 0 Loop time of 0.0696509 on 1 procs for 42 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.012367201 -330.015170439 -330.015170439 Force two-norm initial, final = 0.612879 0.118404 Force max component initial, final = 0.59133 0.0987295 Final line search alpha, max atom move = 5.24869e-07 5.18201e-08 Iterations, force evaluations = 42 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042911 | 0.042911 | 0.042911 | 0.0 | 61.61 Neigh | 0.019965 | 0.019965 | 0.019965 | 0.0 | 28.66 Comm | 0.0027151 | 0.0027151 | 0.0027151 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.06 Other | | 0.004019 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 52 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 : 12576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12576 -330.07163 -330.07163 -146.08257 67.48691 42.007813 -547.74245 -330.07163 0 12600 -330.07513 -330.07513 9.1625149 -28.488071 16.749785 39.225831 -330.07513 0 12617 -330.07603 -330.07603 20.278449 -6.5429482 43.477352 23.900943 -330.07603 0 Loop time of 0.061233 on 1 procs for 41 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.07163247 -330.076032317 -330.076032317 Force two-norm initial, final = 0.710765 0.0691429 Force max component initial, final = 0.680097 0.0539679 Final line search alpha, max atom move = 1.42477e-06 7.68917e-08 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040514 | 0.040514 | 0.040514 | 0.0 | 66.16 Neigh | 0.014702 | 0.014702 | 0.014702 | 0.0 | 24.01 Comm | 0.0022671 | 0.0022671 | 0.0022671 | 0.0 | 3.70 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.07 Other | | 0.003691 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12617 -330.14022 -330.14022 -176.44675 38.677107 9.1484932 -577.16585 -330.14022 0 12695 -330.14532 -330.14532 26.895825 40.804927 12.004445 27.878102 -330.14532 0 Loop time of 0.114325 on 1 procs for 78 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.140218735 -330.145322728 -330.145322728 Force two-norm initial, final = 0.743336 0.0664687 Force max component initial, final = 0.716448 0.0506315 Final line search alpha, max atom move = 2.35364e-06 1.19168e-07 Iterations, force evaluations = 78 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075709 | 0.075709 | 0.075709 | 0.0 | 66.22 Neigh | 0.026483 | 0.026483 | 0.026483 | 0.0 | 23.16 Comm | 0.0042682 | 0.0042682 | 0.0042682 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.08 Other | | 0.007773 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12695 -330.21367 -330.21367 -163.29481 114.47207 -18.595286 -585.7612 -330.21367 0 12700 -330.21546 -330.21546 9.0331036 39.298798 614.83661 -627.0361 -330.21546 0 12706 -330.21635 -330.21635 54.97768 -17.903578 36.650469 146.18615 -330.21635 0 Loop time of 0.0289931 on 1 procs for 11 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.213667009 -330.216354102 -330.216354102 Force two-norm initial, final = 0.766588 0.200859 Force max component initial, final = 0.726912 0.181477 Final line search alpha, max atom move = 2.59447e-07 4.70836e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020203 | 0.020203 | 0.020203 | 0.0 | 69.68 Neigh | 0.005686 | 0.005686 | 0.005686 | 0.0 | 19.61 Comm | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 3.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.002003 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 12706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12706 -330.27983 -330.27983 -125.62197 41.012859 10.516399 -428.39516 -330.27983 0 12729 -330.28674 -330.28674 43.098899 48.325265 66.351981 14.619449 -330.28674 0 Loop time of 0.0427189 on 1 procs for 23 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.279834685 -330.286739651 -330.286739651 Force two-norm initial, final = 0.585785 0.116913 Force max component initial, final = 0.531489 0.0823051 Final line search alpha, max atom move = 7.11547e-07 5.85639e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029701 | 0.029701 | 0.029701 | 0.0 | 69.53 Neigh | 0.0084155 | 0.0084155 | 0.0084155 | 0.0 | 19.70 Comm | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003081 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12729 -330.34589 -330.34589 -139.55596 63.88497 48.186357 -530.73919 -330.34589 0 12751 -330.34936 -330.34936 89.896953 27.814389 78.911083 162.96539 -330.34936 0 Loop time of 0.044925 on 1 procs for 22 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.345889078 -330.349360587 -330.349360587 Force two-norm initial, final = 0.685699 0.247035 Force max component initial, final = 0.6583 0.20219 Final line search alpha, max atom move = 1.69381e-07 3.42472e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027636 | 0.027636 | 0.027636 | 0.0 | 61.52 Neigh | 0.012893 | 0.012893 | 0.012893 | 0.0 | 28.70 Comm | 0.0017245 | 0.0017245 | 0.0017245 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.002637 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 34 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 : 12751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12751 -330.39831 -330.39831 -81.542325 -14.732053 77.584745 -307.47967 -330.39831 0 12793 -330.40354 -330.40354 10.046043 40.837137 4.8158254 -15.514832 -330.40354 0 Loop time of 0.0560601 on 1 procs for 42 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 = -330.398307005 -330.403538961 -330.403538961 Force two-norm initial, final = 0.407797 0.0832102 Force max component initial, final = 0.381277 0.0506303 Final line search alpha, max atom move = 1.41164e-06 7.14718e-08 Iterations, force evaluations = 42 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038707 | 0.038707 | 0.038707 | 0.0 | 69.05 Neigh | 0.011582 | 0.011582 | 0.011582 | 0.0 | 20.66 Comm | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.07 Other | | 0.003701 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12793 -330.43581 -330.43581 -122.56727 -46.008188 31.470699 -353.16431 -330.43581 0 12800 -330.43739 -330.43739 -27.936496 -38.633368 -34.617545 -10.558575 -330.43739 0 12808 -330.43774 -330.43774 53.418416 92.868229 9.2062291 58.180788 -330.43774 0 Loop time of 0.037586 on 1 procs for 15 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.435811316 -330.437738636 -330.437738636 Force two-norm initial, final = 0.464295 0.143276 Force max component initial, final = 0.437871 0.115122 Final line search alpha, max atom move = 3.31361e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028776 | 0.028776 | 0.028776 | 0.0 | 76.56 Neigh | 0.0043757 | 0.0043757 | 0.0043757 | 0.0 | 11.64 Comm | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 3.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.003138 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 12808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12808 -330.45007 -330.45007 -17.399201 -14.789773 72.510443 -109.91827 -330.45007 0 12834 -330.45105 -330.45105 30.711924 21.513958 39.278737 31.343076 -330.45105 0 Loop time of 0.0528319 on 1 procs for 26 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.450072654 -330.451052159 -330.451052159 Force two-norm initial, final = 0.182613 0.0758882 Force max component initial, final = 0.136256 0.0486846 Final line search alpha, max atom move = 1.90491e-06 9.27397e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037744 | 0.037744 | 0.037744 | 0.0 | 71.44 Neigh | 0.0089655 | 0.0089655 | 0.0089655 | 0.0 | 16.97 Comm | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.09 Other | | 0.004194 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12834 -330.44231 -330.44231 28.748544 -95.99483 137.43609 44.804372 -330.44231 0 12838 -330.44235 -330.44235 13.72317 20.214418 8.7246521 12.23044 -330.44235 0 Loop time of 0.0155492 on 1 procs for 4 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.442306485 -330.442350097 -330.442350097 Force two-norm initial, final = 0.217026 0.0424699 Force max component initial, final = 0.170358 0.0250613 Final line search alpha, max atom move = 3.32765e-06 8.33953e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013191 | 0.013191 | 0.013191 | 0.0 | 84.83 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 4.65 Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.07 Other | | 0.001153 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12838 -330.41436 -330.41436 71.557568 -106.44044 128.03341 193.07973 -330.41436 0 12843 -330.41442 -330.41442 50.180776 43.470605 44.514406 62.557315 -330.41442 0 Loop time of 0.0205388 on 1 procs for 5 steps with 116 atoms 116.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.414360206 -330.414424869 -330.414424869 Force two-norm initial, final = 0.32649 0.135633 Force max component initial, final = 0.239333 0.0775351 Final line search alpha, max atom move = 4.91996e-07 3.8147e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015857 | 0.015857 | 0.015857 | 0.0 | 77.21 Neigh | 0.0024211 | 0.0024211 | 0.0024211 | 0.0 | 11.79 Comm | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001565 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 12843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12843 -330.37072 -330.37072 155.45694 -88.892565 170.90164 384.36176 -330.37072 0 12867 -330.37365 -330.37365 5.7993621 8.7532767 31.506376 -22.861566 -330.37365 0 Loop time of 0.0476508 on 1 procs for 24 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.370717672 -330.373650531 -330.373650531 Force two-norm initial, final = 0.569189 0.0571977 Force max component initial, final = 0.476448 0.0390572 Final line search alpha, max atom move = 3.58734e-06 1.40112e-07 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029952 | 0.029952 | 0.029952 | 0.0 | 62.86 Neigh | 0.012508 | 0.012508 | 0.012508 | 0.0 | 26.25 Comm | 0.002075 | 0.002075 | 0.002075 | 0.0 | 4.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.003074 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 30 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 : 12867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12867 -330.33562 -330.33562 152.01028 62.722346 26.630663 366.67784 -330.33562 0 12900 -330.33779 -330.33779 7.7767332 50.164316 -56.40478 29.570664 -330.33779 0 12902 -330.3378 -330.3378 12.941401 -2.2513031 31.450565 9.6249411 -330.3378 0 Loop time of 0.055552 on 1 procs for 35 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.335623188 -330.337801259 -330.337801259 Force two-norm initial, final = 0.483024 0.0573124 Force max component initial, final = 0.454601 0.0390017 Final line search alpha, max atom move = 2.21485e-06 8.63831e-08 Iterations, force evaluations = 35 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034982 | 0.034982 | 0.034982 | 0.0 | 62.97 Neigh | 0.015109 | 0.015109 | 0.015109 | 0.0 | 27.20 Comm | 0.0021355 | 0.0021355 | 0.0021355 | 0.0 | 3.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.05 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.07 Other | | 0.003254 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 42 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 : 12902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12902 -330.28197 -330.28197 158.98637 -106.14189 127.20952 455.89147 -330.28197 0 12939 -330.28434 -330.28434 10.092854 2.2239968 17.689122 10.365443 -330.28434 0 Loop time of 0.063266 on 1 procs for 37 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.281965851 -330.284342574 -330.284342574 Force two-norm initial, final = 0.630523 0.0418149 Force max component initial, final = 0.565296 0.0219367 Final line search alpha, max atom move = 6.95582e-06 1.52588e-07 Iterations, force evaluations = 37 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043031 | 0.043031 | 0.043031 | 0.0 | 68.02 Neigh | 0.013709 | 0.013709 | 0.013709 | 0.0 | 21.67 Comm | 0.0022433 | 0.0022433 | 0.0022433 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.07 Other | | 0.004237 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12939 -330.22857 -330.22857 170.9913 -71.65489 95.808024 488.82076 -330.22857 0 12948 -330.23011 -330.23011 34.447803 39.759158 33.224883 30.359366 -330.23011 0 Loop time of 0.027756 on 1 procs for 9 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.228565316 -330.230111225 -330.230111225 Force two-norm initial, final = 0.645184 0.0926737 Force max component initial, final = 0.606236 0.0493274 Final line search alpha, max atom move = 1.22344e-06 6.03492e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019431 | 0.019431 | 0.019431 | 0.0 | 70.01 Neigh | 0.0053711 | 0.0053711 | 0.0053711 | 0.0 | 19.35 Comm | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.001933 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12948 -330.17723 -330.17723 195.7234 -19.634442 94.814118 511.99052 -330.17723 0 12963 -330.18048 -330.18048 48.376404 52.898793 46.88061 45.349809 -330.18048 0 Loop time of 0.034255 on 1 procs for 15 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.177233459 -330.180478898 -330.180478898 Force two-norm initial, final = 0.67122 0.130755 Force max component initial, final = 0.635072 0.0656368 Final line search alpha, max atom move = 4.30729e-07 2.82717e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022697 | 0.022697 | 0.022697 | 0.0 | 66.26 Neigh | 0.0080304 | 0.0080304 | 0.0080304 | 0.0 | 23.44 Comm | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.002186 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 22 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 : 12963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12963 -330.13429 -330.13429 192.86156 -0.85133598 91.044324 488.39168 -330.13429 0 13000 -330.13979 -330.13979 -122.29744 -56.327357 -88.807311 -221.75765 -330.13979 0 13016 -330.14025 -330.14025 7.8291721 2.2354308 5.8474703 15.404615 -330.14025 0 Loop time of 0.0928049 on 1 procs for 53 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.134287767 -330.140246224 -330.140246224 Force two-norm initial, final = 0.652226 0.0307318 Force max component initial, final = 0.605906 0.01911 Final line search alpha, max atom move = 7.98473e-06 1.52588e-07 Iterations, force evaluations = 53 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055165 | 0.055165 | 0.055165 | 0.0 | 59.44 Neigh | 0.028089 | 0.028089 | 0.028089 | 0.0 | 30.27 Comm | 0.0036314 | 0.0036314 | 0.0036314 | 0.0 | 3.91 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.07 Other | | 0.005813 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 64 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13016 -330.10526 -330.10526 121.41224 -40.246788 32.170952 372.31257 -330.10526 0 13027 -330.10619 -330.10619 14.462549 16.334587 16.117185 10.935876 -330.10619 0 Loop time of 0.0285571 on 1 procs for 11 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.10526266 -330.106192677 -330.106192677 Force two-norm initial, final = 0.483024 0.0508094 Force max component initial, final = 0.462006 0.0202745 Final line search alpha, max atom move = 3.85568e-06 7.81721e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019057 | 0.019057 | 0.019057 | 0.0 | 66.73 Neigh | 0.0067348 | 0.0067348 | 0.0067348 | 0.0 | 23.58 Comm | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.001721 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 18 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 : 13027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13027 -330.08078 -330.08078 98.869603 -16.425338 30.588285 282.44586 -330.08078 0 13095 -330.08338 -330.08338 54.188023 45.201547 57.779418 59.583103 -330.08338 0 Loop time of 0.112847 on 1 procs for 68 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.080781677 -330.083377198 -330.083377198 Force two-norm initial, final = 0.368167 0.11888 Force max component initial, final = 0.350536 0.0739422 Final line search alpha, max atom move = 6.2031e-07 4.58671e-08 Iterations, force evaluations = 68 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072234 | 0.072234 | 0.072234 | 0.0 | 64.01 Neigh | 0.02878 | 0.02878 | 0.02878 | 0.0 | 25.50 Comm | 0.0042124 | 0.0042124 | 0.0042124 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.08 Other | | 0.007535 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 64 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13095 -330.06994 -330.06994 103.69983 31.087201 63.815527 216.19676 -330.06994 0 13100 -330.07003 -330.07003 107.75904 40.506595 -2.0111045 284.78164 -330.07003 0 13110 -330.07012 -330.07012 3.7062841 -0.47467932 -0.61713953 12.210671 -330.07012 0 Loop time of 0.0309141 on 1 procs for 15 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.069939822 -330.070123211 -330.070123211 Force two-norm initial, final = 0.285763 0.0213703 Force max component initial, final = 0.268342 0.0151554 Final line search alpha, max atom move = 1.35669e-05 2.05612e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020501 | 0.020501 | 0.020501 | 0.0 | 66.32 Neigh | 0.0073204 | 0.0073204 | 0.0073204 | 0.0 | 23.68 Comm | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.00192 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 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 : 13110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13110 -330.0679 -330.0679 21.610991 2.748774 2.1781872 59.906012 -330.0679 0 13111 -330.0679 -330.0679 21.610991 2.748774 2.1781872 59.906012 -330.0679 0 Loop time of 0.0170441 on 1 procs for 1 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.067900988 -330.067900988 -330.067900988 Force two-norm initial, final = 0.0783991 0.0783991 Force max component initial, final = 0.074363 0.074363 Final line search alpha, max atom move = 1.02597e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014075 | 0.014075 | 0.014075 | 0.0 | 82.58 Neigh | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 6.92 Comm | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001291 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13111 -330.07702 -330.07702 7.7105521 23.932999 2.7184818 -3.5198242 -330.07702 0 13123 -330.07705 -330.07705 10.07785 11.299821 8.1850637 10.748666 -330.07705 0 Loop time of 0.0335908 on 1 procs for 12 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.077018169 -330.07704624 -330.07704624 Force two-norm initial, final = 0.032607 0.0284202 Force max component initial, final = 0.0297087 0.0140265 Final line search alpha, max atom move = 7.62939e-06 1.07014e-07 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025176 | 0.025176 | 0.025176 | 0.0 | 74.95 Neigh | 0.0047958 | 0.0047958 | 0.0047958 | 0.0 | 14.28 Comm | 0.00108 | 0.00108 | 0.00108 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002506 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 13123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13123 -330.09657 -330.09657 -35.824591 46.047965 4.2318834 -157.75362 -330.09657 0 13134 -330.09683 -330.09683 13.785594 6.6191841 -38.722158 73.459755 -330.09683 0 Loop time of 0.0257881 on 1 procs for 11 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.09656711 -330.096831682 -330.096831682 Force two-norm initial, final = 0.212414 0.10511 Force max component initial, final = 0.195823 0.0911993 Final line search alpha, max atom move = 8.6691e-07 7.90616e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018774 | 0.018774 | 0.018774 | 0.0 | 72.80 Neigh | 0.0045068 | 0.0045068 | 0.0045068 | 0.0 | 17.48 Comm | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.001615 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13134 -330.1254 -330.1254 -63.094284 50.163097 -51.209173 -188.23677 -330.1254 0 13152 -330.12614 -330.12614 11.060224 4.9707331 17.044089 11.165849 -330.12614 0 Loop time of 0.0383642 on 1 procs for 18 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.125400434 -330.126142092 -330.126142092 Force two-norm initial, final = 0.26866 0.0383434 Force max component initial, final = 0.233647 0.0211546 Final line search alpha, max atom move = 7.213e-06 1.52588e-07 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028337 | 0.028337 | 0.028337 | 0.0 | 73.86 Neigh | 0.0060048 | 0.0060048 | 0.0060048 | 0.0 | 15.65 Comm | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.10 Other | | 0.002723 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13152 -330.16248 -330.16248 -93.986892 53.056343 -7.6504379 -327.36658 -330.16248 0 13165 -330.16345 -330.16345 68.716514 88.942592 72.336728 44.870221 -330.16345 0 Loop time of 0.0376379 on 1 procs for 13 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.162482545 -330.163451291 -330.163451291 Force two-norm initial, final = 0.42527 0.163485 Force max component initial, final = 0.4063 0.110363 Final line search alpha, max atom move = 2.99502e-07 3.30539e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027227 | 0.027227 | 0.027227 | 0.0 | 72.34 Neigh | 0.006376 | 0.006376 | 0.006376 | 0.0 | 16.94 Comm | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002743 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 13165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13165 -330.20607 -330.20607 -60.047138 136.67968 33.183247 -350.00434 -330.20607 0 13200 -330.20864 -330.20864 -39.271114 -59.804945 -39.470112 -18.538286 -330.20864 0 13203 -330.20865 -330.20865 6.9881591 -1.6539 8.2781438 14.340233 -330.20865 0 Loop time of 0.0706561 on 1 procs for 38 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.206071846 -330.208648323 -330.208648323 Force two-norm initial, final = 0.482884 0.041231 Force max component initial, final = 0.434313 0.0177976 Final line search alpha, max atom move = 4.28676e-06 7.62939e-08 Iterations, force evaluations = 38 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046224 | 0.046224 | 0.046224 | 0.0 | 65.42 Neigh | 0.017168 | 0.017168 | 0.017168 | 0.0 | 24.30 Comm | 0.0026326 | 0.0026326 | 0.0026326 | 0.0 | 3.73 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.08 Other | | 0.004557 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 39 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13203 -330.25707 -330.25707 -140.15677 48.974077 -47.871387 -421.573 -330.25707 0 13245 -330.25875 -330.25875 27.456699 59.797398 17.93974 4.6329594 -330.25875 0 Loop time of 0.065882 on 1 procs for 42 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.257068968 -330.258752344 -330.258752344 Force two-norm initial, final = 0.544513 0.0898984 Force max component initial, final = 0.523068 0.0741741 Final line search alpha, max atom move = 1.0795e-06 8.00708e-08 Iterations, force evaluations = 42 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045444 | 0.045444 | 0.045444 | 0.0 | 68.98 Neigh | 0.013721 | 0.013721 | 0.013721 | 0.0 | 20.83 Comm | 0.0023489 | 0.0023489 | 0.0023489 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.08 Other | | 0.004315 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13245 -330.30896 -330.30896 -122.23666 122.0014 -53.325781 -435.38561 -330.30896 0 13268 -330.31093 -330.31093 23.935257 15.197 25.757373 30.851398 -330.31093 0 Loop time of 0.048171 on 1 procs for 23 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.308956774 -330.310931217 -330.310931217 Force two-norm initial, final = 0.583606 0.0637458 Force max component initial, final = 0.540103 0.0382785 Final line search alpha, max atom move = 2.04404e-06 7.82428e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03043 | 0.03043 | 0.03043 | 0.0 | 63.17 Neigh | 0.01266 | 0.01266 | 0.01266 | 0.0 | 26.28 Comm | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.05 Other | | 0.003235 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13268 -330.35905 -330.35905 -113.94794 99.515125 -59.919628 -381.43932 -330.35905 0 13279 -330.36025 -330.36025 56.433608 -5.4032246 55.636624 119.06742 -330.36025 0 Loop time of 0.0314159 on 1 procs for 11 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.359052273 -330.360245518 -330.360245518 Force two-norm initial, final = 0.511771 0.171425 Force max component initial, final = 0.473102 0.147712 Final line search alpha, max atom move = 2.52398e-07 3.72822e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023569 | 0.023569 | 0.023569 | 0.0 | 75.02 Neigh | 0.004343 | 0.004343 | 0.004343 | 0.0 | 13.82 Comm | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.00243 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 13279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13279 -330.39968 -330.39968 -58.002634 83.346092 -36.209037 -221.14496 -330.39968 0 13288 -330.40158 -330.40158 56.683604 72.470712 39.288832 58.29127 -330.40158 0 Loop time of 0.0303571 on 1 procs for 9 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.399681698 -330.401581361 -330.401581361 Force two-norm initial, final = 0.331322 0.146618 Force max component initial, final = 0.274238 0.0898479 Final line search alpha, max atom move = 3.844e-07 3.45375e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021725 | 0.021725 | 0.021725 | 0.0 | 71.56 Neigh | 0.0053809 | 0.0053809 | 0.0053809 | 0.0 | 17.73 Comm | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002201 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13288 -330.42852 -330.42852 -28.148278 150.72749 -51.17133 -184.001 -330.42852 0 13290 -330.42857 -330.42857 71.203193 86.65612 47.433138 79.52032 -330.42857 0 Loop time of 0.0156281 on 1 procs for 2 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.428520383 -330.428574322 -330.428574322 Force two-norm initial, final = 0.317799 0.186195 Force max component initial, final = 0.228147 0.107418 Final line search alpha, max atom move = 2.31881e-07 2.49083e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01331 | 0.01331 | 0.01331 | 0.0 | 85.17 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 4.83 Comm | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.00113 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13290 -330.4377 -330.4377 35.781443 147.96569 -21.719961 -18.901403 -330.4377 0 13298 -330.4397 -330.4397 30.467119 24.368978 -37.905274 104.93765 -330.4397 0 Loop time of 0.0249019 on 1 procs for 8 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 = -330.437704378 -330.439704002 -330.439704002 Force two-norm initial, final = 0.223175 0.162558 Force max component initial, final = 0.183449 0.130116 Final line search alpha, max atom move = 4.25864e-07 5.5412e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020145 | 0.020145 | 0.020145 | 0.0 | 80.90 Neigh | 0.0022318 | 0.0022318 | 0.0022318 | 0.0 | 8.96 Comm | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Other | | 0.001794 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13298 -330.4288 -330.4288 57.410325 78.711475 -79.139148 172.65865 -330.4288 0 13300 -330.42882 -330.42882 -7.059387 2.5013119 26.14958 -49.829052 -330.42882 0 13307 -330.42957 -330.42957 21.768315 45.17844 52.769606 -32.643102 -330.42957 0 Loop time of 0.02507 on 1 procs for 9 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.428798393 -330.429574476 -330.429574476 Force two-norm initial, final = 0.273249 0.111339 Force max component initial, final = 0.214061 0.0654367 Final line search alpha, max atom move = 5.68943e-07 3.72297e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02021 | 0.02021 | 0.02021 | 0.0 | 80.61 Neigh | 0.0022855 | 0.0022855 | 0.0022855 | 0.0 | 9.12 Comm | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 2.97 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.05 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001799 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13307 -330.3983 -330.3983 110.86594 79.781602 45.985896 206.83031 -330.3983 0 13308 -330.3983 -330.3983 110.86594 79.781602 45.985896 206.83031 -330.3983 0 Loop time of 0.0165339 on 1 procs for 1 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.398303614 -330.398303614 -330.398303614 Force two-norm initial, final = 0.29147 0.29147 Force max component initial, final = 0.256437 0.256437 Final line search alpha, max atom move = 7.4379e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013938 | 0.013938 | 0.013938 | 0.0 | 84.30 Neigh | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 5.18 Comm | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001272 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13308 -330.34689 -330.34689 247.63705 72.118759 64.587477 606.20491 -330.34689 0 13317 -330.34989 -330.34989 30.466154 43.611593 42.350092 5.4367784 -330.34989 0 Loop time of 0.029999 on 1 procs for 9 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.346885612 -330.349889962 -330.349889962 Force two-norm initial, final = 0.791469 0.102168 Force max component initial, final = 0.751597 0.0540922 Final line search alpha, max atom move = 7.92221e-07 4.2853e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020095 | 0.020095 | 0.020095 | 0.0 | 66.98 Neigh | 0.006902 | 0.006902 | 0.006902 | 0.0 | 23.01 Comm | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.001914 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 16 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 : 13317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13317 -330.28531 -330.28531 188.94758 -17.989307 74.941254 509.89081 -330.28531 0 13331 -330.28853 -330.28853 34.753292 9.4477557 10.243868 84.568254 -330.28853 0 Loop time of 0.0316141 on 1 procs for 14 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.285305178 -330.288534523 -330.288534523 Force two-norm initial, final = 0.666412 0.11754 Force max component initial, final = 0.632328 0.104864 Final line search alpha, max atom move = 7.27554e-07 7.62939e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021556 | 0.021556 | 0.021556 | 0.0 | 68.19 Neigh | 0.006916 | 0.006916 | 0.006916 | 0.0 | 21.88 Comm | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.14 Other | | 0.001946 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 19 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 : 13331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13331 -330.21643 -330.21643 203.26095 -90.659287 47.051489 653.39065 -330.21643 0 13360 -330.21966 -330.21966 8.1888738 -2.4151309 1.7532824 25.22847 -330.21966 0 Loop time of 0.0521009 on 1 procs for 29 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.216433702 -330.21965968 -330.21965968 Force two-norm initial, final = 0.839972 0.0416493 Force max component initial, final = 0.810434 0.0312844 Final line search alpha, max atom move = 6.77893e-06 2.12075e-07 Iterations, force evaluations = 29 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035812 | 0.035812 | 0.035812 | 0.0 | 68.74 Neigh | 0.011054 | 0.011054 | 0.011054 | 0.0 | 21.22 Comm | 0.001828 | 0.001828 | 0.001828 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.003368 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 29 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 : 13360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13360 -330.14547 -330.14547 188.93414 -101.59608 38.466572 629.93192 -330.14547 0 13393 -330.14883 -330.14883 1.5688831 -4.6330063 -6.5999414 15.939597 -330.14883 0 Loop time of 0.063478 on 1 procs for 33 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.145471677 -330.148826838 -330.148826838 Force two-norm initial, final = 0.818222 0.0495395 Force max component initial, final = 0.781518 0.0197709 Final line search alpha, max atom move = 3.85891e-06 7.62939e-08 Iterations, force evaluations = 33 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040698 | 0.040698 | 0.040698 | 0.0 | 64.11 Neigh | 0.016246 | 0.016246 | 0.016246 | 0.0 | 25.59 Comm | 0.0023525 | 0.0023525 | 0.0023525 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.07 Other | | 0.004136 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13393 -330.07821 -330.07821 193.27206 -72.608861 28.142705 624.28234 -330.07821 0 13400 -330.08065 -330.08065 -63.623315 37.24522 -2.2861108 -225.82905 -330.08065 0 13459 -330.08263 -330.08263 9.2673925 8.9117253 8.4144867 10.475965 -330.08263 0 Loop time of 0.10783 on 1 procs for 66 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.07820664 -330.082629054 -330.082629054 Force two-norm initial, final = 0.803294 0.0255878 Force max component initial, final = 0.774694 0.0129973 Final line search alpha, max atom move = 1.04551e-05 1.35889e-07 Iterations, force evaluations = 66 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066097 | 0.066097 | 0.066097 | 0.0 | 61.30 Neigh | 0.030951 | 0.030951 | 0.030951 | 0.0 | 28.70 Comm | 0.0040879 | 0.0040879 | 0.0040879 | 0.0 | 3.79 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.07 Other | | 0.0066 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 73 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 : 13459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13459 -330.02091 -330.02091 197.63752 -30.095697 41.777201 581.23104 -330.02091 0 13485 -330.02389 -330.02389 7.8018519 12.495898 17.273298 -6.3636401 -330.02389 0 Loop time of 0.046 on 1 procs for 26 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.020914801 -330.023893289 -330.023893289 Force two-norm initial, final = 0.750587 0.0388948 Force max component initial, final = 0.721448 0.0214468 Final line search alpha, max atom move = 6.21393e-06 1.33269e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029275 | 0.029275 | 0.029275 | 0.0 | 63.64 Neigh | 0.012311 | 0.012311 | 0.012311 | 0.0 | 26.76 Comm | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.002673 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 33 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 : 13485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13485 -329.97242 -329.97242 177.65974 -17.926585 50.807032 500.09877 -329.97242 0 13500 -329.97454 -329.97454 21.884932 11.707422 -22.241865 76.189238 -329.97454 0 13531 -329.97573 -329.97573 43.963126 22.675758 45.447416 63.766204 -329.97573 0 Loop time of 0.0746369 on 1 procs for 46 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.972415299 -329.975729704 -329.975729704 Force two-norm initial, final = 0.644406 0.111268 Force max component initial, final = 0.620902 0.0791618 Final line search alpha, max atom move = 6.79075e-07 5.37567e-08 Iterations, force evaluations = 46 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04712 | 0.04712 | 0.04712 | 0.0 | 63.13 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 26.66 Comm | 0.0032535 | 0.0032535 | 0.0032535 | 0.0 | 4.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.08 Other | | 0.00429 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13531 -329.93623 -329.93623 188.17937 0.63126973 80.294403 483.61245 -329.93623 0 13549 -329.93773 -329.93773 27.778811 15.40768 20.701902 47.226853 -329.93773 0 Loop time of 0.036711 on 1 procs for 18 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.936234397 -329.937733842 -329.937733842 Force two-norm initial, final = 0.627679 0.0718045 Force max component initial, final = 0.600558 0.0586409 Final line search alpha, max atom move = 1.85269e-06 1.08644e-07 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024267 | 0.024267 | 0.024267 | 0.0 | 66.10 Neigh | 0.0089161 | 0.0089161 | 0.0089161 | 0.0 | 24.29 Comm | 0.001296 | 0.001296 | 0.001296 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.002205 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 23 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 : 13549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13549 -329.90856 -329.90856 146.4033 5.1131207 53.99914 380.09764 -329.90856 0 13597 -329.91125 -329.91125 12.978604 5.6630567 6.635546 26.637209 -329.91125 0 Loop time of 0.0783389 on 1 procs for 48 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.908561932 -329.911247949 -329.911247949 Force two-norm initial, final = 0.491717 0.046199 Force max component initial, final = 0.472108 0.0330842 Final line search alpha, max atom move = 4.6121e-06 1.52588e-07 Iterations, force evaluations = 48 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04841 | 0.04841 | 0.04841 | 0.0 | 61.80 Neigh | 0.02248 | 0.02248 | 0.02248 | 0.0 | 28.70 Comm | 0.0029368 | 0.0029368 | 0.0029368 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.07 Other | | 0.004455 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 59 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 : 13597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13597 -329.8936 -329.8936 96.263438 9.0326969 32.984437 246.77318 -329.8936 0 13600 -329.89364 -329.89364 73.88082 68.377709 67.653347 85.611404 -329.89364 0 13642 -329.89432 -329.89432 58.120867 60.895613 63.091133 50.375854 -329.89432 0 Loop time of 0.0877059 on 1 procs for 45 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.893599355 -329.894320142 -329.894320142 Force two-norm initial, final = 0.320352 0.127354 Force max component initial, final = 0.306569 0.078387 Final line search alpha, max atom move = 6.97996e-07 5.47138e-08 Iterations, force evaluations = 45 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053076 | 0.053076 | 0.053076 | 0.0 | 60.52 Neigh | 0.025564 | 0.025564 | 0.025564 | 0.0 | 29.15 Comm | 0.0034101 | 0.0034101 | 0.0034101 | 0.0 | 3.89 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.07 Other | | 0.005583 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 62 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 : 13642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13642 -329.88702 -329.88702 98.076616 68.6665 76.105015 149.45833 -329.88702 0 13644 -329.88702 -329.88702 31.25853 7.4354673 13.45903 72.881091 -329.88702 0 Loop time of 0.020977 on 1 procs for 2 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.887016839 -329.887017392 -329.887017392 Force two-norm initial, final = 0.229386 0.102439 Force max component initial, final = 0.185687 0.0905503 Final line search alpha, max atom move = 8.42558e-07 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016716 | 0.016716 | 0.016716 | 0.0 | 79.69 Neigh | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 8.81 Comm | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001749 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13644 -329.88977 -329.88977 21.098796 12.58907 9.1197542 41.587564 -329.88977 0 13646 -329.88977 -329.88977 10.655828 3.4483209 0.36105839 28.158104 -329.88977 0 Loop time of 0.0212131 on 1 procs for 2 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.889766832 -329.889767323 -329.889767323 Force two-norm initial, final = 0.0662535 0.0508683 Force max component initial, final = 0.0516717 0.034986 Final line search alpha, max atom move = 4.3614e-06 1.52588e-07 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016969 | 0.016969 | 0.016969 | 0.0 | 79.99 Neigh | 0.0017457 | 0.0017457 | 0.0017457 | 0.0 | 8.23 Comm | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.17 Other | | 0.00178 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13646 -329.90234 -329.90234 -47.454488 7.2362817 -20.453161 -129.14658 -329.90234 0 13652 -329.90236 -329.90236 24.595096 33.00499 24.450191 16.330108 -329.90236 0 Loop time of 0.020772 on 1 procs for 6 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.902340913 -329.902364959 -329.902364959 Force two-norm initial, final = 0.164909 0.0605782 Force max component initial, final = 0.160464 0.0410044 Final line search alpha, max atom move = 2.39679e-06 9.82791e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016102 | 0.016102 | 0.016102 | 0.0 | 77.52 Neigh | 0.0025835 | 0.0025835 | 0.0025835 | 0.0 | 12.44 Comm | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.06 Other | | 0.001398 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 7 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 : 13652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13652 -329.92394 -329.92394 -70.690106 41.426355 -7.9489747 -245.5477 -329.92394 0 13660 -329.92463 -329.92463 -14.824269 -32.906599 -22.710767 11.144559 -329.92463 0 Loop time of 0.023313 on 1 procs for 8 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.923938472 -329.924626482 -329.924626482 Force two-norm initial, final = 0.325178 0.0641789 Force max component initial, final = 0.305069 0.0408755 Final line search alpha, max atom move = 3.1348e-06 1.28136e-07 Iterations, force evaluations = 8 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017267 | 0.017267 | 0.017267 | 0.0 | 74.07 Neigh | 0.0037951 | 0.0037951 | 0.0037951 | 0.0 | 16.28 Comm | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001468 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 13660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13660 -329.95504 -329.95504 -136.95714 -14.404257 -60.359858 -336.10731 -329.95504 0 13700 -329.95726 -329.95726 4.9645203 1.5560478 15.479065 -2.1415519 -329.95726 0 13705 -329.95726 -329.95726 4.9310792 1.5260948 15.427122 -2.1599791 -329.95726 0 Loop time of 0.083627 on 1 procs for 45 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.955044013 -329.957261468 -329.957261468 Force two-norm initial, final = 0.445175 0.023252 Force max component initial, final = 0.417543 0.0191616 Final line search alpha, max atom move = 1.59264e-05 3.05176e-07 Iterations, force evaluations = 45 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062798 | 0.062798 | 0.062798 | 0.0 | 75.09 Neigh | 0.011683 | 0.011683 | 0.011683 | 0.0 | 13.97 Comm | 0.0028019 | 0.0028019 | 0.0028019 | 0.0 | 3.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.09 Other | | 0.006248 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13705 -329.99748 -329.99748 -141.10387 27.533968 -21.953707 -428.89188 -329.99748 0 13730 -329.9991 -329.9991 33.157491 44.747203 40.782569 13.942703 -329.9991 0 Loop time of 0.0590332 on 1 procs for 25 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.99748247 -329.999104983 -329.999104983 Force two-norm initial, final = 0.551338 0.0838662 Force max component initial, final = 0.532699 0.055561 Final line search alpha, max atom move = 1.08451e-06 6.02566e-08 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036543 | 0.036543 | 0.036543 | 0.0 | 61.90 Neigh | 0.016289 | 0.016289 | 0.016289 | 0.0 | 27.59 Comm | 0.0022819 | 0.0022819 | 0.0022819 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.07 Other | | 0.003878 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 36 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 : 13730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13730 -330.04775 -330.04775 -134.06273 69.254235 5.3640207 -476.80644 -330.04775 0 13760 -330.05085 -330.05085 43.095694 26.209617 85.509844 17.567621 -330.05085 0 Loop time of 0.052047 on 1 procs for 30 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.047747749 -330.050849455 -330.050849455 Force two-norm initial, final = 0.616761 0.115804 Force max component initial, final = 0.592073 0.106159 Final line search alpha, max atom move = 7.38252e-07 7.83719e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038511 | 0.038511 | 0.038511 | 0.0 | 73.99 Neigh | 0.0080438 | 0.0080438 | 0.0080438 | 0.0 | 15.45 Comm | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.003684 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13760 -330.10751 -330.10751 -139.38711 55.426163 51.78688 -525.37436 -330.10751 0 13797 -330.11143 -330.11143 21.610513 17.518002 21.736196 25.577342 -330.11143 0 Loop time of 0.0640559 on 1 procs for 37 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.107509919 -330.111432275 -330.111432275 Force two-norm initial, final = 0.683538 0.0544897 Force max component initial, final = 0.652223 0.0317588 Final line search alpha, max atom move = 2.95813e-06 9.39469e-08 Iterations, force evaluations = 37 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04203 | 0.04203 | 0.04203 | 0.0 | 65.62 Neigh | 0.015279 | 0.015279 | 0.015279 | 0.0 | 23.85 Comm | 0.0024922 | 0.0024922 | 0.0024922 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.09 Other | | 0.0042 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 13797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13797 -330.17431 -330.17431 -163.70063 70.764535 -12.933237 -548.93317 -330.17431 0 13800 -330.17458 -330.17458 66.105094 -73.293871 -14.891926 286.50108 -330.17458 0 13822 -330.17754 -330.17754 46.381113 36.76337 67.730657 34.649311 -330.17754 0 Loop time of 0.0421901 on 1 procs for 25 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.174309426 -330.177542441 -330.177542441 Force two-norm initial, final = 0.711705 0.114526 Force max component initial, final = 0.68131 0.0840432 Final line search alpha, max atom move = 4.58131e-07 3.85028e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030422 | 0.030422 | 0.030422 | 0.0 | 72.11 Neigh | 0.0075004 | 0.0075004 | 0.0075004 | 0.0 | 17.78 Comm | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 3.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.10 Other | | 0.002777 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13822 -330.24095 -330.24095 -129.05117 110.12162 33.068716 -530.34386 -330.24095 0 13851 -330.24619 -330.24619 47.002877 51.286404 51.37336 38.348867 -330.24619 0 Loop time of 0.0595391 on 1 procs for 29 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.240947037 -330.246187304 -330.246187304 Force two-norm initial, final = 0.706092 0.123676 Force max component initial, final = 0.658066 0.0637302 Final line search alpha, max atom move = 4.22455e-07 2.69232e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035427 | 0.035427 | 0.035427 | 0.0 | 59.50 Neigh | 0.017808 | 0.017808 | 0.017808 | 0.0 | 29.91 Comm | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 4.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.003773 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 40 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 : 13851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13851 -330.30697 -330.30697 -124.48542 114.424 17.193912 -505.07417 -330.30697 0 13889 -330.31275 -330.31275 102.62255 166.69808 36.422578 104.74699 -330.31275 0 Loop time of 0.062479 on 1 procs for 38 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.306967002 -330.312747072 -330.312747072 Force two-norm initial, final = 0.680179 0.250693 Force max component initial, final = 0.626562 0.206709 Final line search alpha, max atom move = 1.43097e-07 2.95795e-08 Iterations, force evaluations = 38 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041713 | 0.041713 | 0.041713 | 0.0 | 66.76 Neigh | 0.014124 | 0.014124 | 0.014124 | 0.0 | 22.61 Comm | 0.0023208 | 0.0023208 | 0.0023208 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.07 Other | | 0.004276 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13889 -330.36655 -330.36655 -66.184788 185.4043 8.1444321 -392.1031 -330.36655 0 13900 -330.3684 -330.3684 56.129516 62.965435 200.217 -94.793887 -330.3684 0 13909 -330.36888 -330.36888 53.968948 36.206527 84.511699 41.188618 -330.36888 0 Loop time of 0.0338712 on 1 procs for 20 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.366550985 -330.368883911 -330.368883911 Force two-norm initial, final = 0.563358 0.132422 Force max component initial, final = 0.486281 0.104805 Final line search alpha, max atom move = 5.17073e-07 5.41917e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023902 | 0.023902 | 0.023902 | 0.0 | 70.57 Neigh | 0.0065236 | 0.0065236 | 0.0065236 | 0.0 | 19.26 Comm | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 3.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.00221 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13909 -330.40898 -330.40898 -91.42442 3.2268327 73.668066 -351.16816 -330.40898 0 13935 -330.41135 -330.41135 49.155035 80.41471 27.457573 39.592821 -330.41135 0 Loop time of 0.0467601 on 1 procs for 26 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.408978081 -330.411346098 -330.411346098 Force two-norm initial, final = 0.460069 0.126994 Force max component initial, final = 0.435449 0.0996929 Final line search alpha, max atom move = 7.6529e-07 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030945 | 0.030945 | 0.030945 | 0.0 | 66.18 Neigh | 0.010959 | 0.010959 | 0.010959 | 0.0 | 23.44 Comm | 0.0017328 | 0.0017328 | 0.0017328 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.003086 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13935 -330.43432 -330.43432 -50.199519 13.643602 47.810612 -212.05277 -330.43432 0 13937 -330.43436 -330.43436 71.624699 87.390671 99.541286 27.942142 -330.43436 0 Loop time of 0.0160091 on 1 procs for 2 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 = -330.434324827 -330.434359977 -330.434359977 Force two-norm initial, final = 0.278903 0.181647 Force max component initial, final = 0.262901 0.123391 Final line search alpha, max atom move = 2.63432e-07 3.25052e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013537 | 0.013537 | 0.013537 | 0.0 | 84.56 Neigh | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 4.44 Comm | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001284 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 13937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13937 -330.43617 -330.43617 39.939337 7.2689143 155.35681 -42.807715 -330.43617 0 13948 -330.43663 -330.43663 26.19881 -10.493141 71.307361 17.78221 -330.43663 0 Loop time of 0.0277071 on 1 procs for 11 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436171684 -330.436634549 -330.436634549 Force two-norm initial, final = 0.215164 0.0994185 Force max component initial, final = 0.192587 0.0883898 Final line search alpha, max atom move = 8.35177e-07 7.38212e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021283 | 0.021283 | 0.021283 | 0.0 | 76.81 Neigh | 0.0033839 | 0.0033839 | 0.0033839 | 0.0 | 12.21 Comm | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.12 Other | | 0.00213 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 13948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13948 -330.4179 -330.4179 59.723026 -104.24498 160.22156 123.1925 -330.4179 0 13971 -330.41915 -330.41915 21.814852 61.237791 -6.8631929 11.069959 -330.41915 0 Loop time of 0.039639 on 1 procs for 23 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.417895924 -330.419149241 -330.419149241 Force two-norm initial, final = 0.290238 0.101278 Force max component initial, final = 0.198618 0.0759363 Final line search alpha, max atom move = 1.00471e-06 7.62939e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029067 | 0.029067 | 0.029067 | 0.0 | 73.33 Neigh | 0.0065453 | 0.0065453 | 0.0065453 | 0.0 | 16.51 Comm | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002683 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13971 -330.38295 -330.38295 104.50224 -49.795302 98.035986 265.26602 -330.38295 0 13980 -330.38347 -330.38347 9.5060087 34.88333 17.550325 -23.915629 -330.38347 0 Loop time of 0.0237391 on 1 procs for 9 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.382947142 -330.38347158 -330.38347158 Force two-norm initial, final = 0.366255 0.0638814 Force max component initial, final = 0.328849 0.0432573 Final line search alpha, max atom move = 1.86364e-06 8.06158e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016296 | 0.016296 | 0.016296 | 0.0 | 68.65 Neigh | 0.0049329 | 0.0049329 | 0.0049329 | 0.0 | 20.78 Comm | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001633 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13980 -330.33398 -330.33398 128.69629 -86.135324 124.04389 348.18029 -330.33398 0 13993 -330.33554 -330.33554 39.262691 33.098771 27.000512 57.688789 -330.33554 0 Loop time of 0.027463 on 1 procs for 13 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.333977552 -330.335537042 -330.335537042 Force two-norm initial, final = 0.491333 0.107108 Force max component initial, final = 0.431681 0.0715157 Final line search alpha, max atom move = 1.04535e-06 7.4759e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019726 | 0.019726 | 0.019726 | 0.0 | 71.83 Neigh | 0.0048983 | 0.0048983 | 0.0048983 | 0.0 | 17.84 Comm | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.001887 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 13993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13993 -330.29827 -330.29827 175.13135 81.403122 8.7843927 435.20655 -330.29827 0 14000 -330.29902 -330.29902 -112.72253 -207.26898 -53.186887 -77.711718 -330.29902 0 14021 -330.29979 -330.29979 10.4814 19.827467 -10.682466 22.2992 -330.29979 0 Loop time of 0.046648 on 1 procs for 28 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.298271147 -330.299790643 -330.299790643 Force two-norm initial, final = 0.556163 0.0438832 Force max component initial, final = 0.53964 0.0276466 Final line search alpha, max atom move = 5.21232e-06 1.44103e-07 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033061 | 0.033061 | 0.033061 | 0.0 | 70.87 Neigh | 0.0086088 | 0.0086088 | 0.0086088 | 0.0 | 18.45 Comm | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 3.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003311 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14021 -330.23921 -330.23921 165.70613 -79.790156 68.042816 508.86573 -330.23921 0 14051 -330.24203 -330.24203 24.952883 40.199789 33.198769 1.46009 -330.24203 0 Loop time of 0.0489681 on 1 procs for 30 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.239205514 -330.242026325 -330.242026325 Force two-norm initial, final = 0.670195 0.0759141 Force max component initial, final = 0.631087 0.0498746 Final line search alpha, max atom move = 1.20575e-06 6.01365e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031791 | 0.031791 | 0.031791 | 0.0 | 64.92 Neigh | 0.012288 | 0.012288 | 0.012288 | 0.0 | 25.09 Comm | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.08 Other | | 0.003047 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14051 -330.1832 -330.1832 190.54518 -28.498206 95.828671 504.30507 -330.1832 0 14088 -330.186 -330.186 4.1795453 6.3556293 -6.3046914 12.487698 -330.186 0 Loop time of 0.059128 on 1 procs for 37 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.183203378 -330.186003149 -330.186003149 Force two-norm initial, final = 0.665773 0.0296304 Force max component initial, final = 0.625542 0.0154879 Final line search alpha, max atom move = 1.13302e-05 1.75481e-07 Iterations, force evaluations = 37 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042568 | 0.042568 | 0.042568 | 0.0 | 71.99 Neigh | 0.010295 | 0.010295 | 0.010295 | 0.0 | 17.41 Comm | 0.0019813 | 0.0019813 | 0.0019813 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.09 Other | | 0.004233 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 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 : 14088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14088 -330.13282 -330.13282 163.49749 -45.647169 40.321409 495.81821 -330.13282 0 14100 -330.13473 -330.13473 122.94149 -46.324463 190.744 224.40494 -330.13473 0 14137 -330.13556 -330.13556 6.9738692 7.4474203 6.1754446 7.2987425 -330.13556 0 Loop time of 0.0813229 on 1 procs for 49 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.132823634 -330.135560918 -330.135560918 Force two-norm initial, final = 0.639703 0.0223393 Force max component initial, final = 0.615153 0.00924281 Final line search alpha, max atom move = 1.52588e-05 1.41034e-07 Iterations, force evaluations = 49 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05211 | 0.05211 | 0.05211 | 0.0 | 64.08 Neigh | 0.02078 | 0.02078 | 0.02078 | 0.0 | 25.55 Comm | 0.0030529 | 0.0030529 | 0.0030529 | 0.0 | 3.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.08 Other | | 0.005294 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14137 -330.0904 -330.0904 147.31117 -37.902454 38.829081 441.00688 -330.0904 0 14174 -330.09291 -330.09291 22.73707 32.154626 5.5124346 30.544149 -330.09291 0 Loop time of 0.0625091 on 1 procs for 37 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.09039543 -330.092913807 -330.092913807 Force two-norm initial, final = 0.571937 0.0604352 Force max component initial, final = 0.547258 0.0399127 Final line search alpha, max atom move = 1.71042e-06 6.82676e-08 Iterations, force evaluations = 37 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039712 | 0.039712 | 0.039712 | 0.0 | 63.53 Neigh | 0.015954 | 0.015954 | 0.015954 | 0.0 | 25.52 Comm | 0.0023828 | 0.0023828 | 0.0023828 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.09 Other | | 0.004406 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 41 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 : 14174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14174 -330.05757 -330.05757 136.55158 -4.7462026 26.316938 388.084 -330.05757 0 14188 -330.05863 -330.05863 70.153607 8.5776489 65.463702 136.41947 -330.05863 0 Loop time of 0.0345371 on 1 procs for 14 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.057567679 -330.058632828 -330.058632828 Force two-norm initial, final = 0.496442 0.191723 Force max component initial, final = 0.481667 0.169299 Final line search alpha, max atom move = 1.87919e-07 3.18144e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023023 | 0.023023 | 0.023023 | 0.0 | 66.66 Neigh | 0.008214 | 0.008214 | 0.008214 | 0.0 | 23.78 Comm | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002051 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 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 : 14188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14188 -330.03318 -330.03318 155.35509 -17.376413 77.769015 405.67267 -330.03318 0 14200 -330.0342 -330.0342 -17.188713 -241.94962 180.18783 10.195646 -330.0342 0 14220 -330.03515 -330.03515 62.892915 33.520426 57.469329 97.68899 -330.03515 0 Loop time of 0.053786 on 1 procs for 32 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.03317687 -330.035150096 -330.035150096 Force two-norm initial, final = 0.525814 0.149588 Force max component initial, final = 0.503546 0.121246 Final line search alpha, max atom move = 4.84243e-07 5.87123e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03419 | 0.03419 | 0.03419 | 0.0 | 63.57 Neigh | 0.014304 | 0.014304 | 0.014304 | 0.0 | 26.60 Comm | 0.001976 | 0.001976 | 0.001976 | 0.0 | 3.67 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003255 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 34 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 : 14220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14220 -330.02132 -330.02132 114.71031 23.369698 64.121307 256.63992 -330.02132 0 14234 -330.02183 -330.02183 38.982134 32.279548 51.392963 33.273891 -330.02183 0 Loop time of 0.0309639 on 1 procs for 14 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.021321796 -330.021832297 -330.021832297 Force two-norm initial, final = 0.337513 0.0913763 Force max component initial, final = 0.318598 0.0638085 Final line search alpha, max atom move = 9.12065e-07 5.81975e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021274 | 0.021274 | 0.021274 | 0.0 | 68.71 Neigh | 0.0065262 | 0.0065262 | 0.0065262 | 0.0 | 21.08 Comm | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002047 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 18 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 : 14234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14234 -330.01978 -330.01978 55.191452 37.026543 53.887218 74.660594 -330.01978 0 14235 -330.01978 -330.01978 55.191452 37.026543 53.887218 74.660594 -330.01978 0 Loop time of 0.0153491 on 1 procs for 1 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.01977808 -330.01977808 -330.01977808 Force two-norm initial, final = 0.129397 0.129397 Force max component initial, final = 0.0926939 0.0926939 Final line search alpha, max atom move = 4.11537e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013003 | 0.013003 | 0.013003 | 0.0 | 84.72 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 4.63 Comm | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001188 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14235 -330.02939 -330.02939 35.461656 55.162807 52.473639 -1.2514781 -330.02939 0 14236 -330.02939 -330.02939 35.461656 55.162807 52.473639 -1.2514781 -330.02939 0 Loop time of 0.0127809 on 1 procs for 1 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.029386688 -330.029386688 -330.029386688 Force two-norm initial, final = 0.0976855 0.0976855 Force max component initial, final = 0.0684867 0.0684867 Final line search alpha, max atom move = 1.114e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011437 | 0.011437 | 0.011437 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.12 Other | | 0.0009725 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14236 -330.04961 -330.04961 -19.034716 84.093092 46.105416 -187.30265 -330.04961 0 14260 -330.05002 -330.05002 7.8511366 8.3509026 7.3658947 7.8366125 -330.05002 0 Loop time of 0.0480101 on 1 procs for 24 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.049609987 -330.05002333 -330.05002333 Force two-norm initial, final = 0.268516 0.0245601 Force max component initial, final = 0.232543 0.0103667 Final line search alpha, max atom move = 1.47191e-05 1.52588e-07 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030783 | 0.030783 | 0.030783 | 0.0 | 64.12 Neigh | 0.012364 | 0.012364 | 0.012364 | 0.0 | 25.75 Comm | 0.0018275 | 0.0018275 | 0.0018275 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.12 Other | | 0.00298 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 14260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14260 -330.07967 -330.07967 -77.415709 46.402272 -5.8202285 -272.82917 -330.07967 0 14267 -330.08021 -330.08021 44.113605 17.907334 16.209692 98.223788 -330.08021 0 Loop time of 0.02265 on 1 procs for 7 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.079671578 -330.08020517 -330.08020517 Force two-norm initial, final = 0.354586 0.129985 Force max component initial, final = 0.338711 0.121961 Final line search alpha, max atom move = 5.75261e-07 7.01593e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016654 | 0.016654 | 0.016654 | 0.0 | 73.53 Neigh | 0.0037639 | 0.0037639 | 0.0037639 | 0.0 | 16.62 Comm | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001447 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 14267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14267 -330.11737 -330.11737 -66.823133 60.667806 -5.7378312 -255.39937 -330.11737 0 14290 -330.11926 -330.11926 28.81114 34.033622 12.440707 39.959092 -330.11926 0 Loop time of 0.0412161 on 1 procs for 23 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.11736559 -330.119255503 -330.119255503 Force two-norm initial, final = 0.353722 0.074268 Force max component initial, final = 0.317027 0.0496045 Final line search alpha, max atom move = 1.12818e-06 5.59626e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029411 | 0.029411 | 0.029411 | 0.0 | 71.36 Neigh | 0.0075085 | 0.0075085 | 0.0075085 | 0.0 | 18.22 Comm | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.002811 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14290 -330.16376 -330.16376 -105.3175 78.56696 -20.228158 -374.29131 -330.16376 0 14300 -330.16509 -330.16509 26.135111 -16.892078 12.036315 83.261095 -330.16509 0 14301 -330.16509 -330.16509 26.135111 -16.892078 12.036315 83.261095 -330.16509 0 Loop time of 0.038275 on 1 procs for 11 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.163761161 -330.165089954 -330.165089954 Force two-norm initial, final = 0.492751 0.118606 Force max component initial, final = 0.464544 0.103359 Final line search alpha, max atom move = 5.08639e-07 5.25724e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026348 | 0.026348 | 0.026348 | 0.0 | 68.84 Neigh | 0.0077417 | 0.0077417 | 0.0077417 | 0.0 | 20.23 Comm | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 3.67 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.00273 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14301 -330.21398 -330.21398 -123.39676 26.05654 -32.003219 -364.24361 -330.21398 0 14329 -330.21786 -330.21786 46.825862 100.64099 54.813943 -14.977348 -330.21786 0 Loop time of 0.043165 on 1 procs for 28 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.213975072 -330.217860973 -330.217860973 Force two-norm initial, final = 0.48577 0.147148 Force max component initial, final = 0.452002 0.124864 Final line search alpha, max atom move = 4.24083e-07 5.29526e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032295 | 0.032295 | 0.032295 | 0.0 | 74.82 Neigh | 0.0064697 | 0.0064697 | 0.0064697 | 0.0 | 14.99 Comm | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.05 Other | | 0.002949 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 14329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14329 -330.27031 -330.27031 -108.36354 157.209 -2.9682832 -479.33134 -330.27031 0 14346 -330.27303 -330.27303 34.583479 22.816024 36.729094 44.20532 -330.27303 0 Loop time of 0.0438671 on 1 procs for 17 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.270311569 -330.273028932 -330.273028932 Force two-norm initial, final = 0.649583 0.100613 Force max component initial, final = 0.594694 0.0548581 Final line search alpha, max atom move = 6.95376e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030631 | 0.030631 | 0.030631 | 0.0 | 69.83 Neigh | 0.0085957 | 0.0085957 | 0.0085957 | 0.0 | 19.59 Comm | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003065 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 14346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14346 -330.32396 -330.32396 -110.41837 99.783329 -32.627016 -398.41141 -330.32396 0 14392 -330.32888 -330.32888 40.326216 -12.921375 33.585189 100.31483 -330.32888 0 Loop time of 0.0716779 on 1 procs for 46 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.323959466 -330.328876639 -330.328876639 Force two-norm initial, final = 0.546828 0.134594 Force max component initial, final = 0.494214 0.12446 Final line search alpha, max atom move = 6.3261e-07 7.87349e-08 Iterations, force evaluations = 46 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050059 | 0.050059 | 0.050059 | 0.0 | 69.84 Neigh | 0.014199 | 0.014199 | 0.014199 | 0.0 | 19.81 Comm | 0.0025029 | 0.0025029 | 0.0025029 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.08 Other | | 0.004863 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14392 -330.375 -330.375 -91.352769 73.357864 -47.070783 -300.34539 -330.375 0 14400 -330.37625 -330.37625 -12.727584 -6.4939552 -60.312495 28.623698 -330.37625 0 14419 -330.37708 -330.37708 -15.684162 -15.577463 -25.285112 -6.1899122 -330.37708 0 Loop time of 0.047899 on 1 procs for 27 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.374999885 -330.377079335 -330.377079335 Force two-norm initial, final = 0.412729 0.0501182 Force max component initial, final = 0.372498 0.0313574 Final line search alpha, max atom move = 4.97233e-06 1.55919e-07 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031569 | 0.031569 | 0.031569 | 0.0 | 65.91 Neigh | 0.01147 | 0.01147 | 0.01147 | 0.0 | 23.95 Comm | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 3.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.06 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.06 Other | | 0.003055 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 30 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 : 14419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14419 -330.4116 -330.4116 -125.14324 50.096223 -104.89637 -320.62959 -330.4116 0 14434 -330.41255 -330.41255 23.799481 49.174226 15.654875 6.5693428 -330.41255 0 Loop time of 0.0361218 on 1 procs for 15 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.41159658 -330.412548957 -330.412548957 Force two-norm initial, final = 0.43659 0.0887873 Force max component initial, final = 0.397616 0.0609629 Final line search alpha, max atom move = 1.32239e-06 8.06167e-08 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024786 | 0.024786 | 0.024786 | 0.0 | 68.62 Neigh | 0.0075879 | 0.0075879 | 0.0075879 | 0.0 | 21.01 Comm | 0.0012798 | 0.0012798 | 0.0012798 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Other | | 0.002445 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 14434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14434 -330.43066 -330.43066 -45.105894 90.52635 -47.633456 -178.21058 -330.43066 0 14436 -330.43068 -330.43068 72.936757 116.05251 59.734172 43.023585 -330.43068 0 Loop time of 0.0155089 on 1 procs for 2 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430657228 -330.430675991 -330.430675991 Force two-norm initial, final = 0.262661 0.181916 Force max component initial, final = 0.220966 0.143868 Final line search alpha, max atom move = 1.99609e-07 2.87174e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013195 | 0.013195 | 0.013195 | 0.0 | 85.08 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 4.77 Comm | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.11 Other | | 0.001134 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14436 -330.42882 -330.42882 66.129801 143.0712 29.057341 26.260858 -330.42882 0 14437 -330.42882 -330.42882 66.129801 143.0712 29.057341 26.260858 -330.42882 0 Loop time of 0.01459 on 1 procs for 1 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.428823522 -330.428823522 -330.428823522 Force two-norm initial, final = 0.195054 0.195054 Force max component initial, final = 0.177376 0.177376 Final line search alpha, max atom move = 2.15063e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013104 | 0.013104 | 0.013104 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.14 Other | | 0.001107 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14437 -330.40647 -330.40647 124.78377 155.70846 33.569825 185.07302 -330.40647 0 14444 -330.4068 -330.4068 35.250674 58.181438 18.87845 28.692135 -330.4068 0 Loop time of 0.0210888 on 1 procs for 7 steps with 116 atoms 113.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.406472861 -330.406804416 -330.406804416 Force two-norm initial, final = 0.310835 0.0919244 Force max component initial, final = 0.229449 0.072135 Final line search alpha, max atom move = 1.08069e-06 7.79557e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015976 | 0.015976 | 0.015976 | 0.0 | 75.75 Neigh | 0.0029905 | 0.0029905 | 0.0029905 | 0.0 | 14.18 Comm | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.07 Other | | 0.001449 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 14444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14444 -330.36508 -330.36508 145.66999 38.644299 51.472727 346.89294 -330.36508 0 14454 -330.36592 -330.36592 8.0759121 18.745274 16.383214 -10.900752 -330.36592 0 Loop time of 0.029165 on 1 procs for 10 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.365079603 -330.365917936 -330.365917936 Force two-norm initial, final = 0.451946 0.0499013 Force max component initial, final = 0.430108 0.0232476 Final line search alpha, max atom move = 3.28179e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019675 | 0.019675 | 0.019675 | 0.0 | 67.46 Neigh | 0.0066938 | 0.0066938 | 0.0066938 | 0.0 | 22.95 Comm | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.001754 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 16 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 : 14454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14454 -330.30852 -330.30852 148.93987 -48.356089 64.171226 431.00448 -330.30852 0 14475 -330.31079 -330.31079 8.5256644 12.039301 4.3905061 9.1471865 -330.31079 0 Loop time of 0.0410872 on 1 procs for 21 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.308521584 -330.310789165 -330.310789165 Force two-norm initial, final = 0.567336 0.0281652 Force max component initial, final = 0.534474 0.0149348 Final line search alpha, max atom move = 1.02169e-05 1.52588e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027059 | 0.027059 | 0.027059 | 0.0 | 65.86 Neigh | 0.0098774 | 0.0098774 | 0.0098774 | 0.0 | 24.04 Comm | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.00259 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 25 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 : 14475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14475 -330.24331 -330.24331 165.58087 -92.363731 55.3098 533.79655 -330.24331 0 14495 -330.24629 -330.24629 22.921882 1.2513558 30.298208 37.216082 -330.24629 0 Loop time of 0.044518 on 1 procs for 20 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.243311049 -330.246287045 -330.246287045 Force two-norm initial, final = 0.705193 0.0869687 Force max component initial, final = 0.662048 0.0461488 Final line search alpha, max atom move = 1.04595e-06 4.82694e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030246 | 0.030246 | 0.030246 | 0.0 | 67.94 Neigh | 0.0095551 | 0.0095551 | 0.0095551 | 0.0 | 21.46 Comm | 0.0015895 | 0.0015895 | 0.0015895 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.003095 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14495 -330.17637 -330.17637 192.56104 -99.630589 77.165628 600.14807 -330.17637 0 14500 -330.17724 -330.17724 299.45506 138.08761 -147.71614 907.99371 -330.17724 0 14522 -330.17943 -330.17943 8.4788109 -1.2981385 12.797966 13.936605 -330.17943 0 Loop time of 0.050828 on 1 procs for 27 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.176371716 -330.179425842 -330.179425842 Force two-norm initial, final = 0.776552 0.036788 Force max component initial, final = 0.74448 0.0172845 Final line search alpha, max atom move = 8.82804e-06 1.52588e-07 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034517 | 0.034517 | 0.034517 | 0.0 | 67.91 Neigh | 0.010991 | 0.010991 | 0.010991 | 0.0 | 21.62 Comm | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 3.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.003446 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14522 -330.11161 -330.11161 189.85296 -72.982751 52.961822 589.57982 -330.11161 0 14531 -330.11378 -330.11378 55.872718 70.545886 59.969429 37.102841 -330.11378 0 Loop time of 0.0256379 on 1 procs for 9 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.111613327 -330.113780743 -330.113780743 Force two-norm initial, final = 0.763005 0.141314 Force max component initial, final = 0.731534 0.087567 Final line search alpha, max atom move = 3.52457e-07 3.08636e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018584 | 0.018584 | 0.018584 | 0.0 | 72.49 Neigh | 0.0044832 | 0.0044832 | 0.0044832 | 0.0 | 17.49 Comm | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001694 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14531 -330.0512 -330.0512 236.90231 20.691546 94.530046 595.48535 -330.0512 0 14588 -330.05796 -330.05796 8.0717113 5.4195884 23.545412 -4.7498661 -330.05796 0 Loop time of 0.087667 on 1 procs for 57 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.051196111 -330.057959564 -330.057959564 Force two-norm initial, final = 0.775663 0.0348343 Force max component initial, final = 0.738992 0.0292291 Final line search alpha, max atom move = 6.25443e-06 1.82811e-07 Iterations, force evaluations = 57 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058136 | 0.058136 | 0.058136 | 0.0 | 66.32 Neigh | 0.020714 | 0.020714 | 0.020714 | 0.0 | 23.63 Comm | 0.0030951 | 0.0030951 | 0.0030951 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.07 Other | | 0.005664 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 47 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 : 14588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14588 -330.00705 -330.00705 169.42796 -30.101255 54.168467 484.21667 -330.00705 0 14600 -330.00908 -330.00908 -88.594321 -27.002629 -123.6451 -115.13523 -330.00908 0 14614 -330.00951 -330.00951 29.306075 12.261766 33.786973 41.869484 -330.00951 0 Loop time of 0.0518279 on 1 procs for 26 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.007051626 -330.009510899 -330.009510899 Force two-norm initial, final = 0.628595 0.084355 Force max component initial, final = 0.601087 0.051968 Final line search alpha, max atom move = 1.28154e-06 6.65989e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031141 | 0.031141 | 0.031141 | 0.0 | 60.08 Neigh | 0.015635 | 0.015635 | 0.015635 | 0.0 | 30.17 Comm | 0.0020318 | 0.0020318 | 0.0020318 | 0.0 | 3.92 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.08 Other | | 0.002964 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 38 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 : 14614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14614 -329.96852 -329.96852 169.62756 -15.694052 63.776232 460.80049 -329.96852 0 14633 -329.97086 -329.97086 -24.982528 -39.535716 -31.179917 -4.2319501 -329.97086 0 Loop time of 0.040004 on 1 procs for 19 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.968520338 -329.970858267 -329.970858267 Force two-norm initial, final = 0.602447 0.0692021 Force max component initial, final = 0.572127 0.0491026 Final line search alpha, max atom move = 3.23349e-06 1.58773e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025557 | 0.025557 | 0.025557 | 0.0 | 63.89 Neigh | 0.01061 | 0.01061 | 0.01061 | 0.0 | 26.52 Comm | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Other | | 0.002354 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 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 : 14633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14633 -329.94089 -329.94089 89.151944 -53.776628 -2.7175321 323.94999 -329.94089 0 14683 -329.94353 -329.94353 0.63635615 -44.67612 19.684178 26.901011 -329.94353 0 Loop time of 0.080513 on 1 procs for 50 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.940894721 -329.943530245 -329.943530245 Force two-norm initial, final = 0.424659 0.0761271 Force max component initial, final = 0.402314 0.0554916 Final line search alpha, max atom move = 1.37487e-06 7.62939e-08 Iterations, force evaluations = 50 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05285 | 0.05285 | 0.05285 | 0.0 | 65.64 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 24.44 Comm | 0.0029032 | 0.0029032 | 0.0029032 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.08 Other | | 0.005018 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14683 -329.92505 -329.92505 81.587117 -44.450356 42.926216 246.28549 -329.92505 0 14700 -329.92565 -329.92565 56.563791 58.837732 54.82818 56.025461 -329.92565 0 14711 -329.92597 -329.92597 14.528888 16.262488 17.605784 9.7183913 -329.92597 0 Loop time of 0.0494809 on 1 procs for 28 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.925052347 -329.925965409 -329.925965409 Force two-norm initial, final = 0.327777 0.041447 Force max component initial, final = 0.305905 0.0218697 Final line search alpha, max atom move = 5.69438e-06 1.24534e-07 Iterations, force evaluations = 28 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030822 | 0.030822 | 0.030822 | 0.0 | 62.29 Neigh | 0.013856 | 0.013856 | 0.013856 | 0.0 | 28.00 Comm | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 3.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.06 Other | | 0.002883 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 38 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 : 14711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14711 -329.91862 -329.91862 52.415102 22.775842 28.879116 105.59035 -329.91862 0 14712 -329.91862 -329.91862 52.415102 22.775842 28.879116 105.59035 -329.91862 0 Loop time of 0.0149341 on 1 procs for 1 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.918615347 -329.918615347 -329.918615347 Force two-norm initial, final = 0.145926 0.145926 Force max component initial, final = 0.131165 0.131165 Final line search alpha, max atom move = 5.81665e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012551 | 0.012551 | 0.012551 | 0.0 | 84.04 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 4.81 Comm | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.14 Other | | 0.001215 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 14712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14712 -329.92206 -329.92206 42.158371 29.293262 25.020776 72.161075 -329.92206 0 14713 -329.92206 -329.92206 42.158371 29.293262 25.020776 72.161075 -329.92206 0 Loop time of 0.013468 on 1 procs for 1 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.922058452 -329.922058452 -329.922058452 Force two-norm initial, final = 0.108251 0.108251 Force max component initial, final = 0.0896388 0.0896388 Final line search alpha, max atom move = 8.51126e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011328 | 0.011328 | 0.011328 | 0.0 | 84.11 Neigh | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 5.45 Comm | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.001011 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14713 -329.93599 -329.93599 -14.365873 36.46425 6.8900776 -86.451947 -329.93599 0 14716 -329.936 -329.936 24.261763 31.465077 23.381604 17.938609 -329.936 0 Loop time of 0.0176332 on 1 procs for 3 steps with 116 atoms 113.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.935991796 -329.936002413 -329.936002413 Force two-norm initial, final = 0.121944 0.0637559 Force max component initial, final = 0.107391 0.0390831 Final line search alpha, max atom move = 1.95209e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014943 | 0.014943 | 0.014943 | 0.0 | 84.74 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 4.18 Comm | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001399 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14716 -329.95927 -329.95927 -68.70179 44.230886 -4.7622834 -245.57397 -329.95927 0 14729 -329.96035 -329.96035 35.848575 47.781415 23.600274 36.164035 -329.96035 0 Loop time of 0.0294631 on 1 procs for 13 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.959267096 -329.960353362 -329.960353362 Force two-norm initial, final = 0.328576 0.0866118 Force max component initial, final = 0.305041 0.0593412 Final line search alpha, max atom move = 8.49006e-07 5.0381e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022062 | 0.022062 | 0.022062 | 0.0 | 74.88 Neigh | 0.0043926 | 0.0043926 | 0.0043926 | 0.0 | 14.91 Comm | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.001977 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 14729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14729 -329.99314 -329.99314 -83.319262 72.068113 -8.2347708 -313.79113 -329.99314 0 14773 -329.99466 -329.99466 35.843458 13.230289 59.542204 34.75788 -329.99466 0 Loop time of 0.0734789 on 1 procs for 44 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.993143299 -329.994660377 -329.994660377 Force two-norm initial, final = 0.418584 0.0882264 Force max component initial, final = 0.389719 0.0739401 Final line search alpha, max atom move = 7.77287e-07 5.74727e-08 Iterations, force evaluations = 44 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046668 | 0.046668 | 0.046668 | 0.0 | 63.51 Neigh | 0.01954 | 0.01954 | 0.01954 | 0.0 | 26.59 Comm | 0.0027683 | 0.0027683 | 0.0027683 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.004447 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14773 -330.03631 -330.03631 -104.7394 44.857448 27.645468 -386.72111 -330.03631 0 14783 -330.0376 -330.0376 4.2483582 1.2720795 0.74890597 10.724089 -330.0376 0 Loop time of 0.0294089 on 1 procs for 10 steps with 116 atoms 108.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.036310921 -330.037596164 -330.037596164 Force two-norm initial, final = 0.50445 0.048575 Force max component initial, final = 0.480217 0.0150316 Final line search alpha, max atom move = 2.86408e-06 4.30516e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021364 | 0.021364 | 0.021364 | 0.0 | 72.64 Neigh | 0.0051093 | 0.0051093 | 0.0051093 | 0.0 | 17.37 Comm | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.10 Other | | 0.001918 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14783 -330.08604 -330.08604 -154.272 31.178186 -30.976046 -463.01813 -330.08604 0 14800 -330.08942 -330.08942 -120.86977 -160.77401 -94.60605 -107.22924 -330.08942 0 14812 -330.08984 -330.08984 15.852827 26.084285 1.5764999 19.897695 -330.08984 0 Loop time of 0.054296 on 1 procs for 29 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.086039163 -330.089837241 -330.089837241 Force two-norm initial, final = 0.604147 0.0487937 Force max component initial, final = 0.574873 0.0323756 Final line search alpha, max atom move = 4.96387e-06 1.60708e-07 Iterations, force evaluations = 29 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03531 | 0.03531 | 0.03531 | 0.0 | 65.03 Neigh | 0.013546 | 0.013546 | 0.013546 | 0.0 | 24.95 Comm | 0.0020506 | 0.0020506 | 0.0020506 | 0.0 | 3.78 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003323 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 34 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 : 14812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14812 -330.14584 -330.14584 -157.43212 62.399668 -32.471614 -502.22442 -330.14584 0 14823 -330.14802 -330.14802 42.470612 71.502827 36.610902 19.298106 -330.14802 0 Loop time of 0.028486 on 1 procs for 11 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.145835804 -330.148019759 -330.148019759 Force two-norm initial, final = 0.65617 0.124724 Force max component initial, final = 0.623403 0.0887235 Final line search alpha, max atom move = 4.29953e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021708 | 0.021708 | 0.021708 | 0.0 | 76.20 Neigh | 0.0038102 | 0.0038102 | 0.0038102 | 0.0 | 13.38 Comm | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.002014 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 14823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14823 -330.20593 -330.20593 -127.42849 123.89951 -0.69249676 -505.49249 -330.20593 0 14879 -330.21339 -330.21339 26.810326 10.623052 7.2356624 62.572263 -330.21339 0 Loop time of 0.102096 on 1 procs for 56 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.205934618 -330.213390508 -330.213390508 Force two-norm initial, final = 0.685467 0.0880248 Force max component initial, final = 0.627311 0.0776678 Final line search alpha, max atom move = 8.49334e-07 6.59658e-08 Iterations, force evaluations = 56 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06643 | 0.06643 | 0.06643 | 0.0 | 65.07 Neigh | 0.024888 | 0.024888 | 0.024888 | 0.0 | 24.38 Comm | 0.0039418 | 0.0039418 | 0.0039418 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.08 Other | | 0.006759 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 14879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14879 -330.27404 -330.27404 -139.98373 88.823521 -37.36273 -471.41198 -330.27404 0 14900 -330.27686 -330.27686 3.8436496 -118.4301 70.514055 59.446993 -330.27686 0 14929 -330.27823 -330.27823 9.8891515 10.269303 8.8763296 10.521822 -330.27823 0 Loop time of 0.0774889 on 1 procs for 50 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.274044133 -330.278232699 -330.278232699 Force two-norm initial, final = 0.619354 0.0360622 Force max component initial, final = 0.584881 0.0130567 Final line search alpha, max atom move = 5.84329e-06 7.62939e-08 Iterations, force evaluations = 50 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05462 | 0.05462 | 0.05462 | 0.0 | 70.49 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 18.24 Comm | 0.0027404 | 0.0027404 | 0.0027404 | 0.0 | 3.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.09 Other | | 0.005908 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 35 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14929 -330.33429 -330.33429 -150.7254 75.479632 -37.889909 -489.76593 -330.33429 0 14959 -330.33721 -330.33721 -16.08405 -11.727171 -27.168669 -9.3563085 -330.33721 0 Loop time of 0.043437 on 1 procs for 30 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.334287984 -330.337210169 -330.337210169 Force two-norm initial, final = 0.637065 0.0494198 Force max component initial, final = 0.607534 0.0336958 Final line search alpha, max atom move = 4.25605e-06 1.43411e-07 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031807 | 0.031807 | 0.031807 | 0.0 | 73.23 Neigh | 0.0071411 | 0.0071411 | 0.0071411 | 0.0 | 16.44 Comm | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.003009 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 14959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14959 -330.38281 -330.38281 -164.24104 10.211905 -68.013153 -434.92187 -330.38281 0 14970 -330.3842 -330.3842 21.207169 23.219798 22.564934 17.836775 -330.3842 0 Loop time of 0.0278418 on 1 procs for 11 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.382805751 -330.384201248 -330.384201248 Force two-norm initial, final = 0.563478 0.0760759 Force max component initial, final = 0.539412 0.0287882 Final line search alpha, max atom move = 1.32509e-06 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021626 | 0.021626 | 0.021626 | 0.0 | 77.68 Neigh | 0.0031831 | 0.0031831 | 0.0031831 | 0.0 | 11.43 Comm | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.00209 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14970 -330.41395 -330.41395 -92.732567 3.2891115 1.4639029 -282.95071 -330.41395 0 14984 -330.41661 -330.41661 56.204107 61.342414 74.834229 32.435677 -330.41661 0 Loop time of 0.0336459 on 1 procs for 14 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.413949346 -330.416607041 -330.416607041 Force two-norm initial, final = 0.376732 0.146396 Force max component initial, final = 0.350861 0.0927813 Final line search alpha, max atom move = 3.56736e-07 3.30984e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024348 | 0.024348 | 0.024348 | 0.0 | 72.36 Neigh | 0.0057299 | 0.0057299 | 0.0057299 | 0.0 | 17.03 Comm | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002385 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14984 -330.42824 -330.42824 -3.7624916 18.740187 85.694963 -115.72262 -330.42824 0 14994 -330.4291 -330.4291 83.232169 114.91377 56.521227 78.261508 -330.4291 0 Loop time of 0.026391 on 1 procs for 10 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.42824299 -330.429102954 -330.429102954 Force two-norm initial, final = 0.209095 0.1952 Force max component initial, final = 0.143473 0.142462 Final line search alpha, max atom move = 1.77184e-07 2.52419e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020879 | 0.020879 | 0.020879 | 0.0 | 79.11 Neigh | 0.0025594 | 0.0025594 | 0.0025594 | 0.0 | 9.70 Comm | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002125 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14994 -330.4204 -330.4204 90.140639 60.168869 104.64153 105.61152 -330.4204 0 15000 -330.42083 -330.42083 9.0469695 -19.506572 14.703231 31.944249 -330.42083 0 15014 -330.42149 -330.42149 57.632459 44.347127 79.925212 48.625037 -330.42149 0 Loop time of 0.0365129 on 1 procs for 20 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.420403122 -330.421491724 -330.421491724 Force two-norm initial, final = 0.210221 0.139933 Force max component initial, final = 0.130924 0.0990836 Final line search alpha, max atom move = 5.94627e-07 5.89178e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026158 | 0.026158 | 0.026158 | 0.0 | 71.64 Neigh | 0.0065484 | 0.0065484 | 0.0065484 | 0.0 | 17.93 Comm | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 3.53 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.06 Other | | 0.002478 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15014 -330.3933 -330.3933 122.47387 -29.625621 156.63472 240.41252 -330.3933 0 15034 -330.39411 -330.39411 11.380518 22.09088 10.773032 1.2776413 -330.39411 0 Loop time of 0.0380001 on 1 procs for 20 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.393297595 -330.394111749 -330.394111749 Force two-norm initial, final = 0.363984 0.0487484 Force max component initial, final = 0.298043 0.0273943 Final line search alpha, max atom move = 3.4834e-06 9.54255e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025457 | 0.025457 | 0.025457 | 0.0 | 66.99 Neigh | 0.0086901 | 0.0086901 | 0.0086901 | 0.0 | 22.87 Comm | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002461 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15034 -330.34966 -330.34966 116.50401 -79.140982 100.53146 328.12154 -330.34966 0 15043 -330.35055 -330.35055 44.665687 67.571542 62.863734 3.561784 -330.35055 0 Loop time of 0.0264361 on 1 procs for 9 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.349655526 -330.350554608 -330.350554608 Force two-norm initial, final = 0.451391 0.123311 Force max component initial, final = 0.406823 0.0838061 Final line search alpha, max atom move = 4.35757e-07 3.65191e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019377 | 0.019377 | 0.019377 | 0.0 | 73.30 Neigh | 0.0042188 | 0.0042188 | 0.0042188 | 0.0 | 15.96 Comm | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.06 Other | | 0.001921 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15043 -330.29473 -330.29473 178.18976 -47.799505 151.96394 430.40484 -330.29473 0 15069 -330.2974 -330.2974 -3.0743886 27.045628 -44.956783 8.6879885 -330.2974 0 Loop time of 0.0523262 on 1 procs for 26 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.294731394 -330.297399104 -330.297399104 Force two-norm initial, final = 0.591112 0.069718 Force max component initial, final = 0.533684 0.0557473 Final line search alpha, max atom move = 1.36857e-06 7.62939e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032636 | 0.032636 | 0.032636 | 0.0 | 62.37 Neigh | 0.01431 | 0.01431 | 0.01431 | 0.0 | 27.35 Comm | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.06 Other | | 0.003347 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 15069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15069 -330.26063 -330.26063 122.57276 69.959118 -75.196955 372.95612 -330.26063 0 15095 -330.2621 -330.2621 8.6462985 9.2519495 -2.8952563 19.582202 -330.2621 0 Loop time of 0.0475709 on 1 procs for 26 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.260629777 -330.262100263 -330.262100263 Force two-norm initial, final = 0.496742 0.0351874 Force max component initial, final = 0.462544 0.0242828 Final line search alpha, max atom move = 7.39198e-06 1.79498e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031365 | 0.031365 | 0.031365 | 0.0 | 65.93 Neigh | 0.011168 | 0.011168 | 0.011168 | 0.0 | 23.48 Comm | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.003231 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15095 -330.19751 -330.19751 172.16177 -85.392313 59.429727 542.44791 -330.19751 0 15100 -330.19862 -330.19862 -59.820937 -445.02408 -500.42436 765.98563 -330.19862 0 15133 -330.20087 -330.20087 -9.0291044 -25.28287 -8.0268346 6.2223918 -330.20087 0 Loop time of 0.0622091 on 1 procs for 38 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.197505137 -330.200868782 -330.200868782 Force two-norm initial, final = 0.711785 0.0372998 Force max component initial, final = 0.672842 0.0313728 Final line search alpha, max atom move = 6.54239e-06 2.05253e-07 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036922 | 0.036922 | 0.036922 | 0.0 | 59.35 Neigh | 0.019348 | 0.019348 | 0.019348 | 0.0 | 31.10 Comm | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 3.87 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.06 Other | | 0.003473 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 52 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 : 15133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15133 -330.13948 -330.13948 162.376 -88.725476 41.270457 534.58301 -330.13948 0 15180 -330.14275 -330.14275 26.973216 39.53624 14.879207 26.5042 -330.14275 0 Loop time of 0.0745511 on 1 procs for 47 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.139477098 -330.142753019 -330.142753019 Force two-norm initial, final = 0.699365 0.0631908 Force max component initial, final = 0.663233 0.0490695 Final line search alpha, max atom move = 2.18946e-06 1.07436e-07 Iterations, force evaluations = 47 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047235 | 0.047235 | 0.047235 | 0.0 | 63.36 Neigh | 0.019734 | 0.019734 | 0.019734 | 0.0 | 26.47 Comm | 0.0027454 | 0.0027454 | 0.0027454 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.08 Other | | 0.00478 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 46 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 : 15180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15180 -330.08854 -330.08854 188.77828 -7.2347075 52.051313 521.51822 -330.08854 0 15200 -330.09071 -330.09071 -156.83065 -57.156776 -274.88837 -138.44679 -330.09071 0 15221 -330.091 -330.091 29.827301 59.572554 13.456504 16.452845 -330.091 0 Loop time of 0.09448 on 1 procs for 41 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.088535324 -330.091001085 -330.091001085 Force two-norm initial, final = 0.671251 0.0815443 Force max component initial, final = 0.647145 0.0739483 Final line search alpha, max atom move = 1.64701e-06 1.21793e-07 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058088 | 0.058088 | 0.058088 | 0.0 | 61.48 Neigh | 0.019613 | 0.019613 | 0.019613 | 0.0 | 20.76 Comm | 0.002769 | 0.002769 | 0.002769 | 0.0 | 2.93 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.07 Other | | 0.01392 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 46 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 : 15221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15221 -330.04535 -330.04535 172.1879 19.030456 41.380978 456.15226 -330.04535 0 15263 -330.04774 -330.04774 8.6304409 -11.09097 10.931908 26.050384 -330.04774 0 Loop time of 0.0832231 on 1 procs for 42 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.045345701 -330.047738287 -330.047738287 Force two-norm initial, final = 0.590081 0.0476965 Force max component initial, final = 0.566149 0.0323293 Final line search alpha, max atom move = 4.1217e-06 1.33251e-07 Iterations, force evaluations = 42 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045961 | 0.045961 | 0.045961 | 0.0 | 55.23 Neigh | 0.020722 | 0.020722 | 0.020722 | 0.0 | 24.90 Comm | 0.0028377 | 0.0028377 | 0.0028377 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.08 Other | | 0.01364 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 52 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 : 15263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15263 -330.01201 -330.01201 127.25353 -41.619963 32.978718 390.40183 -330.01201 0 15298 -330.01445 -330.01445 25.77872 -37.958044 28.446418 86.847785 -330.01445 0 Loop time of 0.0596619 on 1 procs for 35 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.012005594 -330.014450926 -330.014450926 Force two-norm initial, final = 0.507309 0.127466 Force max component initial, final = 0.484644 0.107807 Final line search alpha, max atom move = 7.07693e-07 7.62939e-08 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039623 | 0.039623 | 0.039623 | 0.0 | 66.41 Neigh | 0.014055 | 0.014055 | 0.014055 | 0.0 | 23.56 Comm | 0.0021667 | 0.0021667 | 0.0021667 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003773 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15298 -329.98989 -329.98989 114.42783 -53.857142 45.19525 351.94539 -329.98989 0 15300 -329.98996 -329.98996 -22.892305 -8.2697403 -4.7510461 -55.656128 -329.98996 0 15322 -329.99092 -329.99092 41.358698 31.268464 43.929717 48.877912 -329.99092 0 Loop time of 0.0494251 on 1 procs for 24 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.989889565 -329.990920845 -329.990920845 Force two-norm initial, final = 0.457566 0.0980652 Force max component initial, final = 0.43697 0.0606791 Final line search alpha, max atom move = 7.83565e-07 4.7546e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029556 | 0.029556 | 0.029556 | 0.0 | 59.80 Neigh | 0.015311 | 0.015311 | 0.015311 | 0.0 | 30.98 Comm | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 3.31 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.03 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.07 Other | | 0.002876 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 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 : 15322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15322 -329.97787 -329.97787 95.325432 28.802152 54.595557 202.57859 -329.97787 0 15327 -329.97788 -329.97788 24.241845 18.033617 22.719207 31.972711 -329.97788 0 Loop time of 0.0362689 on 1 procs for 5 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.977874632 -329.977882901 -329.977882901 Force two-norm initial, final = 0.265974 0.0665137 Force max component initial, final = 0.251549 0.0396993 Final line search alpha, max atom move = 2.52273e-06 1.00151e-07 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017152 | 0.017152 | 0.017152 | 0.0 | 47.29 Neigh | 0.016659 | 0.016659 | 0.016659 | 0.0 | 45.93 Comm | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001647 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 15327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15327 -329.97613 -329.97613 38.508763 24.067836 25.545664 65.912789 -329.97613 0 15328 -329.97613 -329.97613 38.508763 24.067836 25.545664 65.912789 -329.97613 0 Loop time of 0.046154 on 1 procs for 1 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.976133166 -329.976133166 -329.976133166 Force two-norm initial, final = 0.103935 0.103935 Force max component initial, final = 0.0818521 0.0818521 Final line search alpha, max atom move = 9.32096e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030312 | 0.030312 | 0.030312 | 0.0 | 65.67 Neigh | 0.013653 | 0.013653 | 0.013653 | 0.0 | 29.58 Comm | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Other | | 0.001649 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15328 -329.98591 -329.98591 10.951144 37.408403 19.893456 -24.448428 -329.98591 0 15332 -329.98592 -329.98592 36.560896 49.164977 51.83375 8.6839595 -329.98592 0 Loop time of 0.0343618 on 1 procs for 4 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.985912399 -329.985921473 -329.985921473 Force two-norm initial, final = 0.0680346 0.094146 Force max component initial, final = 0.0464546 0.0643679 Final line search alpha, max atom move = 1.15835e-06 7.45609e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029596 | 0.029596 | 0.029596 | 0.0 | 86.13 Neigh | 0.0027938 | 0.0027938 | 0.0027938 | 0.0 | 8.13 Comm | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.001288 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15332 -330.0062 -330.0062 -28.692069 69.81596 38.663766 -194.55593 -330.0062 0 15357 -330.00659 -330.00659 6.2062169 8.6734158 -5.3971711 15.342406 -330.00659 0 Loop time of 0.122575 on 1 procs for 25 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.006201455 -330.006591643 -330.006591643 Force two-norm initial, final = 0.269442 0.0322246 Force max component initial, final = 0.241598 0.0190546 Final line search alpha, max atom move = 9.30486e-06 1.773e-07 Iterations, force evaluations = 25 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098375 | 0.098375 | 0.098375 | 0.0 | 80.26 Neigh | 0.016609 | 0.016609 | 0.016609 | 0.0 | 13.55 Comm | 0.0022464 | 0.0022464 | 0.0022464 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.04 Other | | 0.005291 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 15357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15357 -330.03619 -330.03619 -89.213494 38.126467 -24.62641 -281.14054 -330.03619 0 15367 -330.03691 -330.03691 31.675101 35.962955 27.416122 31.646227 -330.03691 0 Loop time of 0.058408 on 1 procs for 10 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.036186782 -330.036913293 -330.036913293 Force two-norm initial, final = 0.369892 0.0800598 Force max component initial, final = 0.349099 0.0446464 Final line search alpha, max atom move = 1.14726e-06 5.12209e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051082 | 0.051082 | 0.051082 | 0.0 | 87.46 Neigh | 0.0045664 | 0.0045664 | 0.0045664 | 0.0 | 7.82 Comm | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Other | | 0.001821 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 15367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15367 -330.07427 -330.07427 -86.604815 72.658499 3.3528271 -335.82577 -330.07427 0 15376 -330.07602 -330.07602 41.883072 44.553531 32.327573 48.76811 -330.07602 0 Loop time of 0.077585 on 1 procs for 9 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.074270979 -330.076016867 -330.076016867 Force two-norm initial, final = 0.452654 0.110446 Force max component initial, final = 0.416943 0.0605545 Final line search alpha, max atom move = 7.92864e-07 4.80115e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067287 | 0.067287 | 0.067287 | 0.0 | 86.73 Neigh | 0.0066409 | 0.0066409 | 0.0066409 | 0.0 | 8.56 Comm | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.04 Other | | 0.002421 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 13 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 : 15376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15376 -330.12069 -330.12069 -97.481878 83.139627 2.7733287 -378.35859 -330.12069 0 15392 -330.12365 -330.12365 56.869494 56.151579 56.571747 57.885156 -330.12365 0 Loop time of 0.042012 on 1 procs for 16 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.120693288 -330.123651319 -330.123651319 Force two-norm initial, final = 0.505148 0.14188 Force max component initial, final = 0.469667 0.0718597 Final line search alpha, max atom move = 3.06941e-07 2.20567e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028311 | 0.028311 | 0.028311 | 0.0 | 67.39 Neigh | 0.0092797 | 0.0092797 | 0.0092797 | 0.0 | 22.09 Comm | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.00287 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 15392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15392 -330.1762 -330.1762 -102.39375 98.350514 18.418357 -423.95011 -330.1762 0 15400 -330.17732 -330.17732 23.37266 -7.8967065 -6.7724455 84.787132 -330.17732 0 15426 -330.17864 -330.17864 31.971432 46.521975 72.747942 -23.355622 -330.17864 0 Loop time of 0.0606761 on 1 procs for 34 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.176196757 -330.178641389 -330.178641389 Force two-norm initial, final = 0.553731 0.117036 Force max component initial, final = 0.526148 0.0902705 Final line search alpha, max atom move = 7.47588e-07 6.74851e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039976 | 0.039976 | 0.039976 | 0.0 | 65.88 Neigh | 0.014479 | 0.014479 | 0.014479 | 0.0 | 23.86 Comm | 0.0022206 | 0.0022206 | 0.0022206 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.09 Other | | 0.00393 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15426 -330.23539 -330.23539 -133.37342 103.51134 23.887054 -527.51864 -330.23539 0 15447 -330.23736 -330.23736 4.8352049 2.3155167 12.284947 -0.09484891 -330.23736 0 Loop time of 0.0473032 on 1 procs for 21 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.235387952 -330.237359953 -330.237359953 Force two-norm initial, final = 0.684187 0.0334683 Force max component initial, final = 0.654571 0.0152402 Final line search alpha, max atom move = 1.00122e-05 1.52588e-07 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033507 | 0.033507 | 0.033507 | 0.0 | 70.83 Neigh | 0.0088265 | 0.0088265 | 0.0088265 | 0.0 | 18.66 Comm | 0.0016284 | 0.0016284 | 0.0016284 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.08 Other | | 0.003304 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 15447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15447 -330.29334 -330.29334 -151.18964 79.945569 -45.67904 -487.83545 -330.29334 0 15489 -330.29666 -330.29666 35.332211 9.1798558 64.788895 32.027882 -330.29666 0 Loop time of 0.0705311 on 1 procs for 42 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.293343341 -330.296655132 -330.296655132 Force two-norm initial, final = 0.635928 0.0951958 Force max component initial, final = 0.605226 0.0803673 Final line search alpha, max atom move = 1.12409e-06 9.03405e-08 Iterations, force evaluations = 42 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047837 | 0.047837 | 0.047837 | 0.0 | 67.82 Neigh | 0.015204 | 0.015204 | 0.015204 | 0.0 | 21.56 Comm | 0.002558 | 0.002558 | 0.002558 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.004871 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15489 -330.3481 -330.3481 -109.93894 90.466678 -1.5921019 -418.69139 -330.3481 0 15500 -330.34966 -330.34966 -231.59146 -346.90228 -169.91857 -177.95353 -330.34966 0 15506 -330.34999 -330.34999 12.236561 -24.55985 23.243329 38.026205 -330.34999 0 Loop time of 0.0356421 on 1 procs for 17 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.348100288 -330.349992983 -330.349992983 Force two-norm initial, final = 0.551503 0.0774043 Force max component initial, final = 0.519329 0.0471773 Final line search alpha, max atom move = 1.61718e-06 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025015 | 0.025015 | 0.025015 | 0.0 | 70.18 Neigh | 0.0069988 | 0.0069988 | 0.0069988 | 0.0 | 19.64 Comm | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 3.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002321 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15506 -330.39093 -330.39093 -116.20974 29.044445 -42.190641 -335.48304 -330.39093 0 15516 -330.39212 -330.39212 46.865217 58.267329 37.380606 44.947717 -330.39212 0 Loop time of 0.027415 on 1 procs for 10 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.390926227 -330.39212064 -330.39212064 Force two-norm initial, final = 0.437114 0.12007 Force max component initial, final = 0.41606 0.0722417 Final line search alpha, max atom move = 4.77548e-07 3.44988e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021189 | 0.021189 | 0.021189 | 0.0 | 77.29 Neigh | 0.0034063 | 0.0034063 | 0.0034063 | 0.0 | 12.42 Comm | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.001956 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15516 -330.41748 -330.41748 -47.098481 78.323239 -12.262036 -207.35665 -330.41748 0 15518 -330.41751 -330.41751 86.997475 115.54566 82.35534 63.091422 -330.41751 0 Loop time of 0.016185 on 1 procs for 2 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.41747825 -330.417511716 -330.417511716 Force two-norm initial, final = 0.29841 0.224271 Force max component initial, final = 0.257116 0.143244 Final line search alpha, max atom move = 1.98574e-07 2.84447e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013812 | 0.013812 | 0.013812 | 0.0 | 85.34 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 4.52 Comm | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.06 Other | | 0.001164 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15518 -330.42407 -330.42407 49.505608 115.90114 62.783644 -30.167959 -330.42407 0 15544 -330.42758 -330.42758 71.000724 92.144851 37.929753 82.927569 -330.42758 0 Loop time of 0.0527151 on 1 procs for 26 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.424067986 -330.427579791 -330.427579791 Force two-norm initial, final = 0.217142 0.175268 Force max component initial, final = 0.143695 0.114227 Final line search alpha, max atom move = 3.33957e-07 3.8147e-08 Iterations, force evaluations = 26 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037581 | 0.037581 | 0.037581 | 0.0 | 71.29 Neigh | 0.0096738 | 0.0096738 | 0.0096738 | 0.0 | 18.35 Comm | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.00361 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15544 -330.41391 -330.41391 97.768685 80.306771 54.263149 158.73614 -330.41391 0 15546 -330.41391 -330.41391 82.338768 65.886544 40.719744 140.41002 -330.41391 0 Loop time of 0.020083 on 1 procs for 2 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.413907581 -330.413908386 -330.413908386 Force two-norm initial, final = 0.244098 0.214332 Force max component initial, final = 0.196792 0.174074 Final line search alpha, max atom move = 2.19143e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016268 | 0.016268 | 0.016268 | 0.0 | 81.01 Neigh | 0.0016987 | 0.0016987 | 0.0016987 | 0.0 | 8.46 Comm | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001519 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15546 -330.37971 -330.37971 167.90876 28.761756 88.354211 386.61031 -330.37971 0 15553 -330.38158 -330.38158 60.715805 46.868391 45.36165 89.917373 -330.38158 0 Loop time of 0.0423961 on 1 procs for 7 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.379714401 -330.381580718 -330.381580718 Force two-norm initial, final = 0.51683 0.153495 Force max component initial, final = 0.479305 0.111466 Final line search alpha, max atom move = 3.42231e-07 3.8147e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033765 | 0.033765 | 0.033765 | 0.0 | 79.64 Neigh | 0.0054383 | 0.0054383 | 0.0054383 | 0.0 | 12.83 Comm | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002137 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 12 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 : 15553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15553 -330.33199 -330.33199 181.65631 -27.56551 108.57912 463.95531 -330.33199 0 15562 -330.33339 -330.33339 17.023078 85.51761 -22.183302 -12.265074 -330.33339 0 Loop time of 0.0737782 on 1 procs for 9 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.331986314 -330.333387232 -330.333387232 Force two-norm initial, final = 0.604478 0.131841 Force max component initial, final = 0.575264 0.106084 Final line search alpha, max atom move = 3.80559e-07 4.03713e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048858 | 0.048858 | 0.048858 | 0.0 | 66.22 Neigh | 0.021151 | 0.021151 | 0.021151 | 0.0 | 28.67 Comm | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.03 Other | | 0.002567 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 14 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 : 15562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15562 -330.27279 -330.27279 159.43598 -19.683347 43.904374 454.08691 -330.27279 0 15592 -330.27538 -330.27538 26.995408 38.697931 15.678532 26.60976 -330.27538 0 Loop time of 0.050566 on 1 procs for 30 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.272790297 -330.275379199 -330.275379199 Force two-norm initial, final = 0.583591 0.067492 Force max component initial, final = 0.56313 0.0480062 Final line search alpha, max atom move = 2.47514e-06 1.18822e-07 Iterations, force evaluations = 30 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033645 | 0.033645 | 0.033645 | 0.0 | 66.54 Neigh | 0.01179 | 0.01179 | 0.01179 | 0.0 | 23.32 Comm | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003226 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 30 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 : 15592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15592 -330.20922 -330.20922 188.06728 -65.676131 76.121501 553.75647 -330.20922 0 15600 -330.2116 -330.2116 -49.633557 -71.915512 -65.263445 -11.721715 -330.2116 0 15614 -330.21221 -330.21221 20.418251 6.7825096 27.3315 27.140743 -330.21221 0 Loop time of 0.071691 on 1 procs for 22 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.209220539 -330.212213696 -330.212213696 Force two-norm initial, final = 0.72701 0.057607 Force max component initial, final = 0.686842 0.0339073 Final line search alpha, max atom move = 2.10626e-06 7.14175e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040495 | 0.040495 | 0.040495 | 0.0 | 56.49 Neigh | 0.026776 | 0.026776 | 0.026776 | 0.0 | 37.35 Comm | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 2.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.08 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.04 Other | | 0.002739 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 27 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 : 15614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15614 -330.14663 -330.14663 194.60863 -70.226652 77.448014 576.60452 -330.14663 0 15636 -330.15023 -330.15023 12.494817 -13.76597 23.349776 27.900646 -330.15023 0 Loop time of 0.086066 on 1 procs for 22 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.146625645 -330.150225136 -330.150225136 Force two-norm initial, final = 0.757148 0.0606324 Force max component initial, final = 0.715325 0.0346068 Final line search alpha, max atom move = 2.8162e-06 9.74597e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05562 | 0.05562 | 0.05562 | 0.0 | 64.62 Neigh | 0.010258 | 0.010258 | 0.010258 | 0.0 | 11.92 Comm | 0.0014703 | 0.0014703 | 0.0014703 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Other | | 0.01869 | | | 21.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 25 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 : 15636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15636 -330.09016 -330.09016 185.41518 -66.682158 62.7166 560.2111 -330.09016 0 15696 -330.09481 -330.09481 36.660169 74.55369 -14.250619 49.677437 -330.09481 0 Loop time of 0.1168 on 1 procs for 60 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.090157833 -330.094812977 -330.094812977 Force two-norm initial, final = 0.733893 0.117327 Force max component initial, final = 0.695143 0.0925494 Final line search alpha, max atom move = 5.15015e-07 4.76643e-08 Iterations, force evaluations = 60 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060059 | 0.060059 | 0.060059 | 0.0 | 51.42 Neigh | 0.035159 | 0.035159 | 0.035159 | 0.0 | 30.10 Comm | 0.015605 | 0.015605 | 0.015605 | 0.0 | 13.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.06 Other | | 0.005906 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15696 -330.04448 -330.04448 191.1887 33.304254 16.087715 524.17414 -330.04448 0 15700 -330.04475 -330.04475 -125.84428 -286.23679 -262.7321 171.43605 -330.04475 0 15710 -330.04646 -330.04646 71.154438 94.650822 31.658505 87.153987 -330.04646 0 Loop time of 0.037266 on 1 procs for 14 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.044484812 -330.046460875 -330.046460875 Force two-norm initial, final = 0.670897 0.171223 Force max component initial, final = 0.650562 0.117504 Final line search alpha, max atom move = 2.7514e-07 3.23302e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023731 | 0.023731 | 0.023731 | 0.0 | 63.68 Neigh | 0.0097299 | 0.0097299 | 0.0097299 | 0.0 | 26.11 Comm | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 3.78 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002342 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 20 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 : 15710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15710 -330.00495 -330.00495 205.77825 60.218105 57.32043 499.79621 -330.00495 0 15776 -330.00942 -330.00942 31.439664 38.317658 38.611037 17.390297 -330.00942 0 Loop time of 0.105367 on 1 procs for 66 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.004950511 -330.009418442 -330.009418442 Force two-norm initial, final = 0.651969 0.0746048 Force max component initial, final = 0.620405 0.0479433 Final line search alpha, max atom move = 1.2799e-06 6.13624e-08 Iterations, force evaluations = 66 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070875 | 0.070875 | 0.070875 | 0.0 | 67.26 Neigh | 0.023524 | 0.023524 | 0.023524 | 0.0 | 22.33 Comm | 0.0036728 | 0.0036728 | 0.0036728 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.08 Other | | 0.007208 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 50 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 : 15776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15776 -329.97983 -329.97983 137.67781 19.485994 61.016126 332.5313 -329.97983 0 15785 -329.98061 -329.98061 26.315454 27.869851 26.293101 24.78341 -329.98061 0 Loop time of 0.0299098 on 1 procs for 9 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.979827089 -329.980606827 -329.980606827 Force two-norm initial, final = 0.435589 0.0706185 Force max component initial, final = 0.412874 0.0346104 Final line search alpha, max atom move = 1.67934e-06 5.81228e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019841 | 0.019841 | 0.019841 | 0.0 | 66.34 Neigh | 0.0070956 | 0.0070956 | 0.0070956 | 0.0 | 23.72 Comm | 0.001039 | 0.001039 | 0.001039 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.001911 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 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 : 15785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15785 -329.96177 -329.96177 101.32312 22.039759 43.027008 238.90259 -329.96177 0 15795 -329.96246 -329.96246 2.6064799 -8.0410868 -6.0511429 21.911669 -329.96246 0 Loop time of 0.0278211 on 1 procs for 10 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.961768341 -329.96246172 -329.96246172 Force two-norm initial, final = 0.313899 0.0589138 Force max component initial, final = 0.296667 0.0272098 Final line search alpha, max atom move = 2.93757e-06 7.99307e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019299 | 0.019299 | 0.019299 | 0.0 | 69.37 Neigh | 0.0057492 | 0.0057492 | 0.0057492 | 0.0 | 20.67 Comm | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.001778 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 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 : 15795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15795 -329.95522 -329.95522 38.029636 -4.1075011 2.2826823 115.91373 -329.95522 0 15796 -329.95522 -329.95522 38.029636 -4.1075011 2.2826823 115.91373 -329.95522 0 Loop time of 0.0184522 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.955220663 -329.955220663 -329.955220663 Force two-norm initial, final = 0.151098 0.151098 Force max component initial, final = 0.14396 0.14396 Final line search alpha, max atom move = 5.29965e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015591 | 0.015591 | 0.015591 | 0.0 | 84.49 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 4.01 Comm | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001592 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 15796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15796 -329.95937 -329.95937 29.044232 4.6149314 -0.45664359 82.974408 -329.95937 0 15797 -329.95937 -329.95937 29.044232 4.6149314 -0.45664359 82.974408 -329.95937 0 Loop time of 0.015456 on 1 procs for 1 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.959366641 -329.959366641 -329.959366641 Force two-norm initial, final = 0.112666 0.112666 Force max component initial, final = 0.103051 0.103051 Final line search alpha, max atom move = 7.40351e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013153 | 0.013153 | 0.013153 | 0.0 | 85.10 Neigh | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 4.83 Comm | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001122 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 15797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15797 -329.97449 -329.97449 -22.555542 18.205744 -13.284944 -72.587426 -329.97449 0 15800 -329.97456 -329.97456 11.422167 -174.49245 3.8357548 204.92319 -329.97456 0 15819 -329.97499 -329.97499 4.6131681 -14.495274 0.17597 28.158809 -329.97499 0 Loop time of 0.047111 on 1 procs for 22 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.97449223 -329.974993459 -329.974993459 Force two-norm initial, final = 0.117706 0.0451174 Force max component initial, final = 0.0901508 0.0349734 Final line search alpha, max atom move = 5.82562e-06 2.03742e-07 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030389 | 0.030389 | 0.030389 | 0.0 | 64.50 Neigh | 0.011924 | 0.011924 | 0.011924 | 0.0 | 25.31 Comm | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 3.80 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.002953 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15819 -330.00009 -330.00009 -82.046301 6.6573839 -20.470231 -232.32605 -330.00009 0 15829 -330.0005 -330.0005 18.536163 18.455538 19.258024 17.894926 -330.0005 0 Loop time of 0.0289719 on 1 procs for 10 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.000094969 -330.000498919 -330.000498919 Force two-norm initial, final = 0.299669 0.0493076 Force max component initial, final = 0.288526 0.0239133 Final line search alpha, max atom move = 3.94498e-06 9.43377e-08 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019839 | 0.019839 | 0.019839 | 0.0 | 68.48 Neigh | 0.0061443 | 0.0061443 | 0.0061443 | 0.0 | 21.21 Comm | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.001939 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15829 -330.0341 -330.0341 -93.853128 48.661024 -5.9735086 -324.2469 -330.0341 0 15837 -330.03527 -330.03527 11.653411 -7.5697316 15.528563 27.001401 -330.03527 0 Loop time of 0.0244489 on 1 procs for 8 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.034099534 -330.035266764 -330.035266764 Force two-norm initial, final = 0.427252 0.0657843 Force max component initial, final = 0.402635 0.0335337 Final line search alpha, max atom move = 2.27514e-06 7.62939e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018227 | 0.018227 | 0.018227 | 0.0 | 74.55 Neigh | 0.0037475 | 0.0037475 | 0.0037475 | 0.0 | 15.33 Comm | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.001636 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 15837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15837 -330.07634 -330.07634 -121.16712 27.620212 -12.489312 -378.63225 -330.07634 0 15853 -330.07927 -330.07927 45.77946 30.702261 23.260912 83.375205 -330.07927 0 Loop time of 0.0428741 on 1 procs for 16 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.076339674 -330.079265888 -330.079265888 Force two-norm initial, final = 0.499769 0.124816 Force max component initial, final = 0.470103 0.103528 Final line search alpha, max atom move = 5.82446e-07 6.02995e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029281 | 0.029281 | 0.029281 | 0.0 | 68.30 Neigh | 0.0088034 | 0.0088034 | 0.0088034 | 0.0 | 20.53 Comm | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003181 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 15853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15853 -330.12804 -330.12804 -106.62753 67.06625 -8.5073039 -378.44152 -330.12804 0 15875 -330.13106 -330.13106 48.624228 8.6088269 25.616294 111.64756 -330.13106 0 Loop time of 0.0432889 on 1 procs for 22 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.128035282 -330.131059589 -330.131059589 Force two-norm initial, final = 0.50925 0.146773 Force max component initial, final = 0.469762 0.138612 Final line search alpha, max atom move = 5.50413e-07 7.62939e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031081 | 0.031081 | 0.031081 | 0.0 | 71.80 Neigh | 0.0077255 | 0.0077255 | 0.0077255 | 0.0 | 17.85 Comm | 0.001477 | 0.001477 | 0.001477 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.002974 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15875 -330.18536 -330.18536 -115.83309 50.495453 -12.703134 -385.29158 -330.18536 0 15900 -330.18925 -330.18925 137.27408 60.32631 291.66045 59.83547 -330.18925 0 15912 -330.18951 -330.18951 22.162109 38.993141 8.3786307 19.114556 -330.18951 0 Loop time of 0.0594881 on 1 procs for 37 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.185361029 -330.189511908 -330.189511908 Force two-norm initial, final = 0.517452 0.0615605 Force max component initial, final = 0.478168 0.0483801 Final line search alpha, max atom move = 2.2769e-06 1.10157e-07 Iterations, force evaluations = 37 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040105 | 0.040105 | 0.040105 | 0.0 | 67.42 Neigh | 0.013422 | 0.013422 | 0.013422 | 0.0 | 22.56 Comm | 0.0021753 | 0.0021753 | 0.0021753 | 0.0 | 3.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.003719 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 15912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15912 -330.24714 -330.24714 -142.11225 103.21412 -38.997527 -490.55336 -330.24714 0 15954 -330.25081 -330.25081 14.340976 4.2579304 -10.035739 48.800739 -330.25081 0 Loop time of 0.0810199 on 1 procs for 42 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.247138368 -330.250805329 -330.250805329 Force two-norm initial, final = 0.650767 0.0707231 Force max component initial, final = 0.608689 0.0605658 Final line search alpha, max atom move = 1.25969e-06 7.62939e-08 Iterations, force evaluations = 42 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054695 | 0.054695 | 0.054695 | 0.0 | 67.51 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 22.09 Comm | 0.0028903 | 0.0028903 | 0.0028903 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.005478 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 15954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15954 -330.30752 -330.30752 -141.66556 87.010354 -66.479957 -445.52709 -330.30752 0 15993 -330.31054 -330.31054 44.383169 76.580051 22.655956 33.913502 -330.31054 0 Loop time of 0.0667629 on 1 procs for 39 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.307523104 -330.31054287 -330.31054287 Force two-norm initial, final = 0.593309 0.120948 Force max component initial, final = 0.552706 0.0949664 Final line search alpha, max atom move = 8.03378e-07 7.62939e-08 Iterations, force evaluations = 39 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047269 | 0.047269 | 0.047269 | 0.0 | 70.80 Neigh | 0.011915 | 0.011915 | 0.011915 | 0.0 | 17.85 Comm | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.10 Other | | 0.005168 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15993 -330.36129 -330.36129 -103.25048 146.06832 -38.556945 -417.2628 -330.36129 0 16000 -330.36271 -330.36271 -16.892959 -18.620813 -90.51552 58.457457 -330.36271 0 16007 -330.36275 -330.36275 30.063499 30.85446 28.172964 31.163075 -330.36275 0 Loop time of 0.0360761 on 1 procs for 14 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.361286594 -330.362751115 -330.362751115 Force two-norm initial, final = 0.571961 0.076338 Force max component initial, final = 0.517528 0.0386602 Final line search alpha, max atom move = 1.46002e-06 5.64445e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025405 | 0.025405 | 0.025405 | 0.0 | 70.42 Neigh | 0.006758 | 0.006758 | 0.006758 | 0.0 | 18.73 Comm | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 3.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002624 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 16007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16007 -330.39998 -330.39998 -94.8393 60.357374 -24.666155 -320.20912 -330.39998 0 16017 -330.40153 -330.40153 38.58566 40.775236 34.863216 40.118527 -330.40153 0 Loop time of 0.0239091 on 1 procs for 10 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.399981143 -330.401525226 -330.401525226 Force two-norm initial, final = 0.43102 0.102735 Force max component initial, final = 0.397094 0.0505506 Final line search alpha, max atom move = 9.37714e-07 4.74021e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017875 | 0.017875 | 0.017875 | 0.0 | 74.76 Neigh | 0.0036287 | 0.0036287 | 0.0036287 | 0.0 | 15.18 Comm | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.00159 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 16017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16017 -330.42218 -330.42218 -45.043422 38.559212 3.9887916 -177.67827 -330.42218 0 16019 -330.42221 -330.42221 77.663757 97.212674 82.45469 53.323906 -330.42221 0 Loop time of 0.0173171 on 1 procs for 2 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422175725 -330.422207009 -330.422207009 Force two-norm initial, final = 0.25142 0.204119 Force max component initial, final = 0.220308 0.120518 Final line search alpha, max atom move = 2.56065e-07 3.08605e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01432 | 0.01432 | 0.01432 | 0.0 | 82.69 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 6.24 Comm | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001389 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16019 -330.42339 -330.42339 56.167676 80.007461 85.257199 3.2383695 -330.42339 0 16020 -330.42339 -330.42339 56.167676 80.007461 85.257199 3.2383695 -330.42339 0 Loop time of 0.0143499 on 1 procs for 1 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.423393697 -330.423393697 -330.423393697 Force two-norm initial, final = 0.188364 0.188364 Force max component initial, final = 0.1057 0.1057 Final line search alpha, max atom move = 1.80449e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012825 | 0.012825 | 0.012825 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.10 Other | | 0.001139 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16020 -330.40516 -330.40516 98.339235 50.268492 122.33066 122.41855 -330.40516 0 16021 -330.40516 -330.40516 98.339235 50.268492 122.33066 122.41855 -330.40516 0 Loop time of 0.018554 on 1 procs for 1 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.405164893 -330.405164893 -330.405164893 Force two-norm initial, final = 0.238008 0.238008 Force max component initial, final = 0.151772 0.151772 Final line search alpha, max atom move = 1.25672e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015658 | 0.015658 | 0.015658 | 0.0 | 84.39 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.83 Comm | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.13 Other | | 0.001587 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16021 -330.36858 -330.36858 190.49803 -7.0761761 184.31661 394.25366 -330.36858 0 16048 -330.36954 -330.36954 32.68193 30.014856 34.744344 33.28659 -330.36954 0 Loop time of 0.0504332 on 1 procs for 27 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.368580052 -330.369542774 -330.369542774 Force two-norm initial, final = 0.545949 0.0780598 Force max component initial, final = 0.488788 0.0430785 Final line search alpha, max atom move = 1.0777e-06 4.64255e-08 Iterations, force evaluations = 27 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037186 | 0.037186 | 0.037186 | 0.0 | 73.73 Neigh | 0.0078692 | 0.0078692 | 0.0078692 | 0.0 | 15.60 Comm | 0.001663 | 0.001663 | 0.001663 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.10 Other | | 0.003662 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 16048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16048 -330.31739 -330.31739 157.687 -64.293059 108.74523 428.60884 -330.31739 0 16057 -330.31866 -330.31866 29.257837 70.390618 46.312923 -28.930028 -330.31866 0 Loop time of 0.02617 on 1 procs for 9 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.317390725 -330.318657823 -330.318657823 Force two-norm initial, final = 0.570902 0.120022 Force max component initial, final = 0.531462 0.0873184 Final line search alpha, max atom move = 4.69909e-07 4.10317e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018453 | 0.018453 | 0.018453 | 0.0 | 70.51 Neigh | 0.0048983 | 0.0048983 | 0.0048983 | 0.0 | 18.72 Comm | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.001807 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16057 -330.25694 -330.25694 175.6614 -41.116636 118.17505 449.9258 -330.25694 0 16084 -330.25992 -330.25992 -14.368234 -51.286197 5.8656099 2.3158855 -330.25992 0 Loop time of 0.0742521 on 1 procs for 27 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.256938144 -330.259920391 -330.259920391 Force two-norm initial, final = 0.604761 0.0678865 Force max component initial, final = 0.557974 0.0636245 Final line search alpha, max atom move = 2.89706e-06 1.84324e-07 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029131 | 0.029131 | 0.029131 | 0.0 | 39.23 Neigh | 0.024862 | 0.024862 | 0.024862 | 0.0 | 33.48 Comm | 0.017418 | 0.017418 | 0.017418 | 0.0 | 23.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.04 Other | | 0.002812 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 35 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 : 16084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16084 -330.22473 -330.22473 100.27045 -13.519272 -32.357739 346.68835 -330.22473 0 16099 -330.2256 -330.2256 47.936321 41.5411 -3.6846137 105.95248 -330.2256 0 Loop time of 0.083838 on 1 procs for 15 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.224732439 -330.225601424 -330.225601424 Force two-norm initial, final = 0.444304 0.145403 Force max component initial, final = 0.43004 0.131408 Final line search alpha, max atom move = 5.80587e-07 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071676 | 0.071676 | 0.071676 | 0.0 | 85.49 Neigh | 0.0083973 | 0.0083973 | 0.0083973 | 0.0 | 10.02 Comm | 0.001349 | 0.001349 | 0.001349 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.04 Other | | 0.002383 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 22 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 : 16099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16099 -330.15665 -330.15665 222.57093 -49.473488 46.018408 671.16787 -330.15665 0 16100 -330.15679 -330.15679 -257.54086 -360.15952 -313.21309 -99.24996 -330.15679 0 16130 -330.16107 -330.16107 31.887601 38.562878 42.293344 14.806583 -330.16107 0 Loop time of 0.120743 on 1 procs for 31 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.156649304 -330.161068469 -330.161068469 Force two-norm initial, final = 0.866254 0.0784696 Force max component initial, final = 0.832589 0.0524814 Final line search alpha, max atom move = 1.57294e-06 8.25503e-08 Iterations, force evaluations = 31 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058458 | 0.058458 | 0.058458 | 0.0 | 48.42 Neigh | 0.055491 | 0.055491 | 0.055491 | 0.0 | 45.96 Comm | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 1.95 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.05 Other | | 0.004368 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 33 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 : 16130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16130 -330.09736 -330.09736 210.25857 -20.160796 81.870927 569.06559 -330.09736 0 16150 -330.10057 -330.10057 9.5670669 -3.2785732 5.0593323 26.920442 -330.10057 0 Loop time of 0.106647 on 1 procs for 20 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.097359197 -330.100566746 -330.100566746 Force two-norm initial, final = 0.741329 0.049164 Force max component initial, final = 0.706102 0.0333986 Final line search alpha, max atom move = 4.4675e-06 1.49208e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072572 | 0.072572 | 0.072572 | 0.0 | 68.05 Neigh | 0.028837 | 0.028837 | 0.028837 | 0.0 | 27.04 Comm | 0.0020664 | 0.0020664 | 0.0020664 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Other | | 0.003139 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 34 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 : 16150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16150 -330.04441 -330.04441 178.64505 -46.355494 37.964918 544.32574 -330.04441 0 16196 -330.04903 -330.04903 26.896893 46.504336 -0.17999217 34.366335 -330.04903 0 Loop time of 0.200127 on 1 procs for 46 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.044408126 -330.049028317 -330.049028317 Force two-norm initial, final = 0.706988 0.0808449 Force max component initial, final = 0.67557 0.057738 Final line search alpha, max atom move = 1.52772e-06 8.82077e-08 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11781 | 0.11781 | 0.11781 | 0.0 | 58.87 Neigh | 0.059818 | 0.059818 | 0.059818 | 0.0 | 29.89 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 8.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.04 Other | | 0.006415 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 55 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 : 16196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16196 -330.00359 -330.00359 173.6262 11.894814 28.521578 480.46221 -330.00359 0 16200 -330.00384 -330.00384 -136.54349 -292.70272 -283.56395 166.6362 -330.00384 0 16225 -330.00583 -330.00583 58.935793 89.953168 13.362646 73.491564 -330.00583 0 Loop time of 0.142015 on 1 procs for 29 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.003593754 -330.005833214 -330.005833214 Force two-norm initial, final = 0.620715 0.147565 Force max component initial, final = 0.596435 0.111698 Final line search alpha, max atom move = 3.09463e-07 3.45663e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074462 | 0.074462 | 0.074462 | 0.0 | 52.43 Neigh | 0.059216 | 0.059216 | 0.059216 | 0.0 | 41.70 Comm | 0.0030479 | 0.0030479 | 0.0030479 | 0.0 | 2.15 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.04 Other | | 0.00521 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 44 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 : 16225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16225 -329.97073 -329.97073 182.47395 66.492557 40.085168 440.84411 -329.97073 0 16252 -329.97255 -329.97255 25.857423 25.507128 21.284628 30.780513 -329.97255 0 Loop time of 0.112085 on 1 procs for 27 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.97072761 -329.972547531 -329.972547531 Force two-norm initial, final = 0.57119 0.0714516 Force max component initial, final = 0.547345 0.0382132 Final line search alpha, max atom move = 1.40347e-06 5.36313e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049589 | 0.049589 | 0.049589 | 0.0 | 44.24 Neigh | 0.040959 | 0.040959 | 0.040959 | 0.0 | 36.54 Comm | 0.0019464 | 0.0019464 | 0.0019464 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.04 Other | | 0.01955 | | | 17.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 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 : 16252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16252 -329.94835 -329.94835 120.43068 16.396742 44.153725 300.74157 -329.94835 0 16272 -329.94992 -329.94992 19.395001 34.903449 32.331564 -9.050009 -329.94992 0 Loop time of 0.114006 on 1 procs for 20 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.948353683 -329.949923001 -329.949923001 Force two-norm initial, final = 0.395716 0.0682973 Force max component initial, final = 0.37347 0.0433524 Final line search alpha, max atom move = 2.41648e-06 1.0476e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062103 | 0.062103 | 0.062103 | 0.0 | 54.47 Neigh | 0.046335 | 0.046335 | 0.046335 | 0.0 | 40.64 Comm | 0.0021985 | 0.0021985 | 0.0021985 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.03 Other | | 0.003332 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 36 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 : 16272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16272 -329.93726 -329.93726 76.417601 37.341599 47.573782 144.33742 -329.93726 0 16300 -329.93862 -329.93862 132.52949 207.59807 140.39716 49.593241 -329.93862 0 16305 -329.93888 -329.93888 23.765149 11.618597 59.90075 -0.22389915 -329.93888 0 Loop time of 0.112713 on 1 procs for 33 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.937257699 -329.938881842 -329.938881842 Force two-norm initial, final = 0.205984 0.0906792 Force max component initial, final = 0.179269 0.0744063 Final line search alpha, max atom move = 1.02554e-06 7.6307e-08 Iterations, force evaluations = 33 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074848 | 0.074848 | 0.074848 | 0.0 | 66.41 Neigh | 0.031433 | 0.031433 | 0.031433 | 0.0 | 27.89 Comm | 0.0023313 | 0.0023313 | 0.0023313 | 0.0 | 2.07 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.02 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.04 Other | | 0.004024 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 38 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 : 16305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16305 -329.93754 -329.93754 35.338602 18.343184 62.93054 24.742082 -329.93754 0 16306 -329.93754 -329.93754 35.338602 18.343184 62.93054 24.742082 -329.93754 0 Loop time of 0.0518551 on 1 procs for 1 steps with 116 atoms 30.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.937539732 -329.937539732 -329.937539732 Force two-norm initial, final = 0.0999714 0.0999714 Force max component initial, final = 0.0781669 0.0781669 Final line search alpha, max atom move = 9.76039e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050198 | 0.050198 | 0.050198 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.03 Other | | 0.001249 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 16306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16306 -329.94701 -329.94701 0.61423271 26.272408 52.447158 -76.876867 -329.94701 0 16314 -329.94719 -329.94719 9.4747752 5.1355195 10.754651 12.534155 -329.94719 0 Loop time of 0.0279391 on 1 procs for 8 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.947010651 -329.947194318 -329.947194318 Force two-norm initial, final = 0.133084 0.0291291 Force max component initial, final = 0.0954899 0.0155698 Final line search alpha, max atom move = 1.08576e-05 1.69051e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022415 | 0.022415 | 0.022415 | 0.0 | 80.23 Neigh | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 8.56 Comm | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002292 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16314 -329.96682 -329.96682 -65.917403 17.221827 -10.697615 -204.27642 -329.96682 0 16331 -329.96724 -329.96724 14.104771 16.318786 19.675536 6.3199905 -329.96724 0 Loop time of 0.0380609 on 1 procs for 17 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.966819105 -329.967243664 -329.967243664 Force two-norm initial, final = 0.264041 0.0371663 Force max component initial, final = 0.253729 0.024436 Final line search alpha, max atom move = 6.2444e-06 1.52588e-07 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026434 | 0.026434 | 0.026434 | 0.0 | 69.45 Neigh | 0.007714 | 0.007714 | 0.007714 | 0.0 | 20.27 Comm | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.12 Other | | 0.002533 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 16331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16331 -329.99633 -329.99633 -90.921834 38.286403 -7.5649036 -303.487 -329.99633 0 16344 -329.99697 -329.99697 12.942587 23.436032 21.621365 -6.2296356 -329.99697 0 Loop time of 0.0362811 on 1 procs for 13 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.996330725 -329.996970997 -329.996970997 Force two-norm initial, final = 0.391829 0.0553785 Force max component initial, final = 0.376917 0.0291006 Final line search alpha, max atom move = 3.21282e-06 9.34949e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024379 | 0.024379 | 0.024379 | 0.0 | 67.19 Neigh | 0.0082533 | 0.0082533 | 0.0082533 | 0.0 | 22.75 Comm | 0.001322 | 0.001322 | 0.001322 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002303 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16344 -330.0341 -330.0341 -113.91606 53.580027 -7.9897636 -387.33844 -330.0341 0 16377 -330.03661 -330.03661 27.69834 30.531272 20.491987 32.071761 -330.03661 0 Loop time of 0.0590141 on 1 procs for 33 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.034095534 -330.036608888 -330.036608888 Force two-norm initial, final = 0.505817 0.0715949 Force max component initial, final = 0.480993 0.0398299 Final line search alpha, max atom move = 1.43353e-06 5.70972e-08 Iterations, force evaluations = 33 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039568 | 0.039568 | 0.039568 | 0.0 | 67.05 Neigh | 0.013391 | 0.013391 | 0.013391 | 0.0 | 22.69 Comm | 0.0021055 | 0.0021055 | 0.0021055 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.003904 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16377 -330.08283 -330.08283 -119.98575 65.749534 -9.6676677 -416.03911 -330.08283 0 16390 -330.08458 -330.08458 17.071661 16.706156 38.606036 -4.0972095 -330.08458 0 Loop time of 0.032954 on 1 procs for 13 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.082831945 -330.084575765 -330.084575765 Force two-norm initial, final = 0.54593 0.0629375 Force max component initial, final = 0.516529 0.0479219 Final line search alpha, max atom move = 1.8214e-06 8.72852e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025012 | 0.025012 | 0.025012 | 0.0 | 75.90 Neigh | 0.0044138 | 0.0044138 | 0.0044138 | 0.0 | 13.39 Comm | 0.001076 | 0.001076 | 0.001076 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002428 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 16390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16390 -330.13731 -330.13731 -147.70184 51.509885 5.3580673 -499.97348 -330.13731 0 16400 -330.1392 -330.1392 -23.229695 -55.578017 -33.473899 19.362829 -330.1392 0 16408 -330.13972 -330.13972 61.500261 75.438222 72.155323 36.907238 -330.13972 0 Loop time of 0.041883 on 1 procs for 18 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.137310541 -330.139719768 -330.139719768 Force two-norm initial, final = 0.642491 0.14681 Force max component initial, final = 0.620621 0.0936095 Final line search alpha, max atom move = 3.39503e-07 3.17808e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031702 | 0.031702 | 0.031702 | 0.0 | 75.69 Neigh | 0.0055287 | 0.0055287 | 0.0055287 | 0.0 | 13.20 Comm | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 3.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.10 Other | | 0.003216 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 16408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16408 -330.19612 -330.19612 -106.82115 121.57027 34.097471 -476.13119 -330.19612 0 16462 -330.20256 -330.20256 2.5247305 0.53288654 6.8205979 0.22070693 -330.20256 0 Loop time of 0.0757298 on 1 procs for 54 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.19611745 -330.202559458 -330.202559458 Force two-norm initial, final = 0.644636 0.0204844 Force max component initial, final = 0.590879 0.00846273 Final line search alpha, max atom move = 1.52588e-05 1.29131e-07 Iterations, force evaluations = 54 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052233 | 0.052233 | 0.052233 | 0.0 | 68.97 Neigh | 0.015712 | 0.015712 | 0.015712 | 0.0 | 20.75 Comm | 0.0026495 | 0.0026495 | 0.0026495 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.08 Other | | 0.005071 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 16462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16462 -330.26237 -330.26237 -163.42033 75.637942 -40.262092 -525.63684 -330.26237 0 16481 -330.26511 -330.26511 32.358197 64.309455 27.218223 5.546914 -330.26511 0 Loop time of 0.0351841 on 1 procs for 19 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.262365884 -330.265109132 -330.265109132 Force two-norm initial, final = 0.685048 0.0956864 Force max component initial, final = 0.652201 0.0797627 Final line search alpha, max atom move = 8.23707e-07 6.57011e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025562 | 0.025562 | 0.025562 | 0.0 | 72.65 Neigh | 0.0061126 | 0.0061126 | 0.0061126 | 0.0 | 17.37 Comm | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002311 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 16481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16481 -330.32085 -330.32085 -123.44729 140.54923 -24.77625 -486.11486 -330.32085 0 16500 -330.32367 -330.32367 -247.62524 -170.86899 -154.15405 -417.85268 -330.32367 0 16518 -330.32514 -330.32514 31.315078 44.565173 23.499294 25.880768 -330.32514 0 Loop time of 0.0677941 on 1 procs for 37 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.320847651 -330.325138845 -330.325138845 Force two-norm initial, final = 0.648586 0.085049 Force max component initial, final = 0.603021 0.055258 Final line search alpha, max atom move = 1.22526e-06 6.77055e-08 Iterations, force evaluations = 37 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043146 | 0.043146 | 0.043146 | 0.0 | 63.64 Neigh | 0.017786 | 0.017786 | 0.017786 | 0.0 | 26.24 Comm | 0.0025086 | 0.0025086 | 0.0025086 | 0.0 | 3.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.08 Other | | 0.00428 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 46 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 : 16518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16518 -330.37312 -330.37312 -116.55121 90.671337 -28.445336 -411.87965 -330.37312 0 16542 -330.37508 -330.37508 47.168713 116.85167 9.3707512 15.283718 -330.37508 0 Loop time of 0.0489719 on 1 procs for 24 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.373121455 -330.375081544 -330.375081544 Force two-norm initial, final = 0.542248 0.153793 Force max component initial, final = 0.510833 0.144881 Final line search alpha, max atom move = 3.73227e-07 5.40735e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033087 | 0.033087 | 0.033087 | 0.0 | 67.56 Neigh | 0.010879 | 0.010879 | 0.010879 | 0.0 | 22.21 Comm | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003204 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 28 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 : 16542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16542 -330.40939 -330.40939 -75.146971 121.10824 -28.673917 -317.87523 -330.40939 0 16545 -330.40947 -330.40947 87.851418 140.92462 82.875871 39.753762 -330.40947 0 Loop time of 0.0226479 on 1 procs for 3 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.409392935 -330.409471114 -330.409471114 Force two-norm initial, final = 0.433548 0.228607 Force max component initial, final = 0.39417 0.174701 Final line search alpha, max atom move = 2.18356e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019336 | 0.019336 | 0.019336 | 0.0 | 85.38 Neigh | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 3.38 Comm | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.001898 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16545 -330.42477 -330.42477 17.741293 117.12433 73.32938 -137.22983 -330.42477 0 16585 -330.42877 -330.42877 12.181194 42.432655 -10.187574 4.2985012 -330.42877 0 Loop time of 0.0682971 on 1 procs for 40 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.424770074 -330.428768035 -330.428768035 Force two-norm initial, final = 0.281163 0.066359 Force max component initial, final = 0.17014 0.0526013 Final line search alpha, max atom move = 1.54626e-06 8.13354e-08 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045647 | 0.045647 | 0.045647 | 0.0 | 66.84 Neigh | 0.015571 | 0.015571 | 0.015571 | 0.0 | 22.80 Comm | 0.0024302 | 0.0024302 | 0.0024302 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.004595 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 33 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16585 -330.4245 -330.4245 5.4140019 4.8470932 17.861919 -6.4670065 -330.4245 0 16586 -330.4245 -330.4245 5.4140019 4.8470932 17.861919 -6.4670065 -330.4245 0 Loop time of 0.0274801 on 1 procs for 1 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.424500007 -330.424500007 -330.424500007 Force two-norm initial, final = 0.0418811 0.0418811 Force max component initial, final = 0.022145 0.022145 Final line search alpha, max atom move = 6.89041e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026191 | 0.026191 | 0.026191 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.05 Other | | 0.0009441 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16586 -330.39961 -330.39961 62.195883 -50.53317 79.051751 158.06907 -330.39961 0 16598 -330.40021 -330.40021 20.32313 23.163812 -48.748011 86.55359 -330.40021 0 Loop time of 0.0731142 on 1 procs for 12 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.399614605 -330.400209552 -330.400209552 Force two-norm initial, final = 0.238313 0.130096 Force max component initial, final = 0.195972 0.107308 Final line search alpha, max atom move = 5.0872e-07 5.45899e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037863 | 0.037863 | 0.037863 | 0.0 | 51.79 Neigh | 0.032402 | 0.032402 | 0.032402 | 0.0 | 44.32 Comm | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Other | | 0.001878 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 16598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16598 -330.35751 -330.35751 122.93673 -62.418964 31.956479 399.27267 -330.35751 0 16600 -330.35761 -330.35761 -26.305465 -7.0015896 0.73841008 -72.653214 -330.35761 0 16612 -330.35889 -330.35889 28.191447 75.082374 79.243611 -69.751644 -330.35889 0 Loop time of 0.0663538 on 1 procs for 14 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.35750876 -330.358886446 -330.358886446 Force two-norm initial, final = 0.520753 0.165738 Force max component initial, final = 0.495036 0.0982671 Final line search alpha, max atom move = 3.74397e-07 3.67909e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055251 | 0.055251 | 0.055251 | 0.0 | 83.27 Neigh | 0.007673 | 0.007673 | 0.007673 | 0.0 | 11.56 Comm | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 1.89 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.05 Other | | 0.00213 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 16612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16612 -330.30336 -330.30336 158.92512 -36.857356 163.25857 350.37413 -330.30336 0 16628 -330.30562 -330.30562 -19.768566 -20.064301 -31.481721 -7.7596756 -330.30562 0 Loop time of 0.07165 on 1 procs for 16 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.30336152 -330.305624479 -330.305624479 Force two-norm initial, final = 0.514447 0.0675552 Force max component initial, final = 0.434456 0.0390385 Final line search alpha, max atom move = 2.61899e-06 1.02241e-07 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061472 | 0.061472 | 0.061472 | 0.0 | 85.79 Neigh | 0.0065277 | 0.0065277 | 0.0065277 | 0.0 | 9.11 Comm | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.05 Other | | 0.002362 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 16628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16628 -330.24297 -330.24297 133.53403 -130.20907 45.860321 484.95083 -330.24297 0 16651 -330.24664 -330.24664 18.83465 23.468648 13.347478 19.687824 -330.24664 0 Loop time of 0.0893421 on 1 procs for 23 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.242969005 -330.24664228 -330.24664228 Force two-norm initial, final = 0.660615 0.0576328 Force max component initial, final = 0.601443 0.0291176 Final line search alpha, max atom move = 2.0537e-06 5.97989e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048532 | 0.048532 | 0.048532 | 0.0 | 54.32 Neigh | 0.035437 | 0.035437 | 0.035437 | 0.0 | 39.66 Comm | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.05 Other | | 0.003541 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 16651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16651 -330.18413 -330.18413 185.74677 -57.571788 75.918398 538.89371 -330.18413 0 16667 -330.18746 -330.18746 38.838783 42.433544 45.864847 28.217959 -330.18746 0 Loop time of 0.0486958 on 1 procs for 16 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.184133036 -330.187464841 -330.187464841 Force two-norm initial, final = 0.703597 0.108414 Force max component initial, final = 0.668445 0.0569033 Final line search alpha, max atom move = 9.95915e-07 5.66709e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022017 | 0.022017 | 0.022017 | 0.0 | 45.21 Neigh | 0.02344 | 0.02344 | 0.02344 | 0.0 | 48.14 Comm | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Other | | 0.002043 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 19 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 : 16667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16667 -330.13047 -330.13047 204.55395 -12.80156 93.126658 533.33675 -330.13047 0 16700 -330.13354 -330.13354 -161.76415 -261.81833 -45.97905 -177.49508 -330.13354 0 16725 -330.1344 -330.1344 39.223703 44.622625 25.959904 47.088579 -330.1344 0 Loop time of 0.0969341 on 1 procs for 58 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.130472805 -330.134395883 -330.134395883 Force two-norm initial, final = 0.691345 0.0997906 Force max component initial, final = 0.661682 0.058413 Final line search alpha, max atom move = 8.37039e-07 4.8894e-08 Iterations, force evaluations = 58 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061896 | 0.061896 | 0.061896 | 0.0 | 63.85 Neigh | 0.02517 | 0.02517 | 0.02517 | 0.0 | 25.97 Comm | 0.0035303 | 0.0035303 | 0.0035303 | 0.0 | 3.64 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.08 Other | | 0.006238 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 58 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 : 16725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16725 -330.08635 -330.08635 187.59097 1.2031133 60.048817 501.52097 -330.08635 0 16739 -330.08761 -330.08761 13.041919 25.64085 -10.352109 23.837017 -330.08761 0 Loop time of 0.034683 on 1 procs for 14 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.086354514 -330.087610806 -330.087610806 Force two-norm initial, final = 0.638847 0.0546033 Force max component initial, final = 0.622347 0.0318287 Final line search alpha, max atom move = 2.24936e-06 7.1594e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024534 | 0.024534 | 0.024534 | 0.0 | 70.74 Neigh | 0.0066161 | 0.0066161 | 0.0066161 | 0.0 | 19.08 Comm | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002306 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 16 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 : 16739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16739 -330.04728 -330.04728 140.31613 -13.718321 13.684918 420.9818 -330.04728 0 16753 -330.04915 -330.04915 14.930934 -17.4684 -21.233486 83.494688 -330.04915 0 Loop time of 0.038142 on 1 procs for 14 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.047278792 -330.049152623 -330.049152623 Force two-norm initial, final = 0.545345 0.120506 Force max component initial, final = 0.522509 0.103626 Final line search alpha, max atom move = 7.60312e-07 7.87885e-08 Iterations, force evaluations = 14 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023086 | 0.023086 | 0.023086 | 0.0 | 60.53 Neigh | 0.011296 | 0.011296 | 0.011296 | 0.0 | 29.62 Comm | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Other | | 0.002267 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 24 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 : 16753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16753 -330.01962 -330.01962 114.77496 -43.758927 -4.4659715 392.54977 -330.01962 0 16790 -330.02154 -330.02154 27.559043 11.762919 18.236216 52.677995 -330.02154 0 Loop time of 0.059294 on 1 procs for 37 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.019618216 -330.021544363 -330.021544363 Force two-norm initial, final = 0.496808 0.0740371 Force max component initial, final = 0.487309 0.0653846 Final line search alpha, max atom move = 1.89866e-06 1.24143e-07 Iterations, force evaluations = 37 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040064 | 0.040064 | 0.040064 | 0.0 | 67.57 Neigh | 0.013363 | 0.013363 | 0.013363 | 0.0 | 22.54 Comm | 0.0020466 | 0.0020466 | 0.0020466 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.003774 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 16790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16790 -330.00307 -330.00307 95.224204 -0.74414201 28.815043 257.60171 -330.00307 0 16800 -330.00349 -330.00349 173.59966 77.357215 280.29278 163.14899 -330.00349 0 16821 -330.00412 -330.00412 21.64207 9.3166486 12.320814 43.288746 -330.00412 0 Loop time of 0.063561 on 1 procs for 31 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.003074803 -330.004115173 -330.004115173 Force two-norm initial, final = 0.328797 0.0604385 Force max component initial, final = 0.319824 0.0537423 Final line search alpha, max atom move = 2.32388e-06 1.24891e-07 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040992 | 0.040992 | 0.040992 | 0.0 | 64.49 Neigh | 0.015821 | 0.015821 | 0.015821 | 0.0 | 24.89 Comm | 0.0023537 | 0.0023537 | 0.0023537 | 0.0 | 3.70 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.09 Other | | 0.004317 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16821 -329.99727 -329.99727 52.96253 9.8386112 17.390002 131.65898 -329.99727 0 16822 -329.99727 -329.99727 52.96253 9.8386112 17.390002 131.65898 -329.99727 0 Loop time of 0.01527 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.997267381 -329.997267381 -329.997267381 Force two-norm initial, final = 0.16853 0.16853 Force max component initial, final = 0.163477 0.163477 Final line search alpha, max atom move = 2.33347e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012929 | 0.012929 | 0.012929 | 0.0 | 84.67 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 4.66 Comm | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.12 Other | | 0.001178 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 16822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16822 -330.00203 -330.00203 45.849239 21.299072 16.55572 99.692926 -330.00203 0 16823 -330.00203 -330.00203 45.849239 21.299072 16.55572 99.692926 -330.00203 0 Loop time of 0.0194471 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.002033133 -330.002033133 -330.002033133 Force two-norm initial, final = 0.130587 0.130587 Force max component initial, final = 0.123786 0.123786 Final line search alpha, max atom move = 6.16338e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01596 | 0.01596 | 0.01596 | 0.0 | 82.07 Neigh | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 5.71 Comm | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001773 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 16823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16823 -330.01792 -330.01792 1.0132142 42.38699 9.8609896 -49.208336 -330.01792 0 16831 -330.01805 -330.01805 8.0760847 14.157182 -7.1238275 17.194899 -330.01805 0 Loop time of 0.022651 on 1 procs for 8 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.017922028 -330.018050575 -330.018050575 Force two-norm initial, final = 0.0908554 0.0365506 Force max component initial, final = 0.0611006 0.0213512 Final line search alpha, max atom move = 7.14597e-06 1.52575e-07 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017752 | 0.017752 | 0.017752 | 0.0 | 78.37 Neigh | 0.0025644 | 0.0025644 | 0.0025644 | 0.0 | 11.32 Comm | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001604 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16831 -330.04384 -330.04384 -69.720386 44.136191 -19.94468 -233.35267 -330.04384 0 16855 -330.04454 -330.04454 12.783936 33.626157 -8.1378147 12.863465 -330.04454 0 Loop time of 0.0874748 on 1 procs for 24 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.043835523 -330.044544822 -330.044544822 Force two-norm initial, final = 0.305975 0.051216 Force max component initial, final = 0.289741 0.0417456 Final line search alpha, max atom move = 3.65518e-06 1.52588e-07 Iterations, force evaluations = 24 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053128 | 0.053128 | 0.053128 | 0.0 | 60.74 Neigh | 0.02886 | 0.02886 | 0.02886 | 0.0 | 32.99 Comm | 0.0018175 | 0.0018175 | 0.0018175 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.05 Other | | 0.003628 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16855 -330.07919 -330.07919 -92.368404 72.30797 -27.692279 -321.7209 -330.07919 0 16868 -330.07996 -330.07996 20.973116 31.093166 27.404561 4.42162 -330.07996 0 Loop time of 0.074343 on 1 procs for 13 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.07919317 -330.079960542 -330.079960542 Force two-norm initial, final = 0.424298 0.0626291 Force max component initial, final = 0.399419 0.0385928 Final line search alpha, max atom move = 1.77882e-06 6.86496e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054651 | 0.054651 | 0.054651 | 0.0 | 73.51 Neigh | 0.016196 | 0.016196 | 0.016196 | 0.0 | 21.79 Comm | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.05 Other | | 0.002162 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16868 -330.12141 -330.12141 -105.9616 72.236224 0.65694029 -390.77796 -330.12141 0 16890 -330.12369 -330.12369 21.145068 -2.1277519 15.381892 50.181065 -330.12369 0 Loop time of 0.089169 on 1 procs for 22 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.121412784 -330.123692696 -330.123692696 Force two-norm initial, final = 0.515966 0.0842571 Force max component initial, final = 0.485086 0.0623001 Final line search alpha, max atom move = 1.08804e-06 6.77851e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069825 | 0.069825 | 0.069825 | 0.0 | 78.31 Neigh | 0.013782 | 0.013782 | 0.013782 | 0.0 | 15.46 Comm | 0.0020955 | 0.0020955 | 0.0020955 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Other | | 0.003431 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 32 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 : 16890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16890 -330.1728 -330.1728 -127.63776 40.784744 -21.133676 -402.56435 -330.1728 0 16900 -330.17389 -330.17389 142.52735 30.630629 215.66396 181.28747 -330.17389 0 16918 -330.17479 -330.17479 28.856735 38.519035 -3.5562038 51.607375 -330.17479 0 Loop time of 0.056608 on 1 procs for 28 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.172798935 -330.174791222 -330.174791222 Force two-norm initial, final = 0.516846 0.0893887 Force max component initial, final = 0.499627 0.0640586 Final line search alpha, max atom move = 1.191e-06 7.62939e-08 Iterations, force evaluations = 28 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038664 | 0.038664 | 0.038664 | 0.0 | 68.30 Neigh | 0.011906 | 0.011906 | 0.011906 | 0.0 | 21.03 Comm | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 3.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.003925 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16918 -330.22866 -330.22866 -131.49592 88.549917 -51.827397 -431.21027 -330.22866 0 16945 -330.23075 -330.23075 33.919338 45.321617 47.651727 8.7846686 -330.23075 0 Loop time of 0.0527141 on 1 procs for 27 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.228659959 -330.230750082 -330.230750082 Force two-norm initial, final = 0.573452 0.0924618 Force max component initial, final = 0.535077 0.0591205 Final line search alpha, max atom move = 1.29048e-06 7.62939e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038951 | 0.038951 | 0.038951 | 0.0 | 73.89 Neigh | 0.0078323 | 0.0078323 | 0.0078323 | 0.0 | 14.86 Comm | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.11 Other | | 0.004058 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16945 -330.28594 -330.28594 -122.67422 116.78111 -12.259164 -472.54459 -330.28594 0 16974 -330.28869 -330.28869 12.546713 2.7848666 -0.39147461 35.246747 -330.28869 0 Loop time of 0.0569701 on 1 procs for 29 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.285940095 -330.288694591 -330.288694591 Force two-norm initial, final = 0.622645 0.0583596 Force max component initial, final = 0.586251 0.0437381 Final line search alpha, max atom move = 2.98961e-06 1.3076e-07 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037098 | 0.037098 | 0.037098 | 0.0 | 65.12 Neigh | 0.014033 | 0.014033 | 0.014033 | 0.0 | 24.63 Comm | 0.0021086 | 0.0021086 | 0.0021086 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.10 Other | | 0.003674 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 32 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 : 16974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16974 -330.34088 -330.34088 -132.69031 89.568512 -71.523949 -416.11549 -330.34088 0 17000 -330.34277 -330.34277 53.048028 94.244258 -84.643024 149.54285 -330.34277 0 17010 -330.34314 -330.34314 5.8333511 21.707375 -7.2634549 3.0561333 -330.34314 0 Loop time of 0.057652 on 1 procs for 36 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.340875182 -330.343135081 -330.343135081 Force two-norm initial, final = 0.554569 0.0410319 Force max component initial, final = 0.516157 0.0269167 Final line search alpha, max atom move = 5.6689e-06 1.52588e-07 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041085 | 0.041085 | 0.041085 | 0.0 | 71.26 Neigh | 0.010272 | 0.010272 | 0.010272 | 0.0 | 17.82 Comm | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 3.56 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.08 Other | | 0.004179 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17010 -330.38648 -330.38648 -123.2823 94.731895 -82.068587 -382.5102 -330.38648 0 17026 -330.38795 -330.38795 23.095696 49.49162 -13.894961 33.69043 -330.38795 0 Loop time of 0.0339389 on 1 procs for 16 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.386481393 -330.387953205 -330.387953205 Force two-norm initial, final = 0.513267 0.0931735 Force max component initial, final = 0.474396 0.0613588 Final line search alpha, max atom move = 1.24341e-06 7.62939e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023965 | 0.023965 | 0.023965 | 0.0 | 70.61 Neigh | 0.006402 | 0.006402 | 0.006402 | 0.0 | 18.86 Comm | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002352 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17026 -330.41769 -330.41769 -79.266743 92.204404 -80.704312 -249.30032 -330.41769 0 17029 -330.41774 -330.41774 70.261963 131.50717 56.480256 22.798465 -330.41774 0 Loop time of 0.0230432 on 1 procs for 3 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.417689461 -330.417743602 -330.417743602 Force two-norm initial, final = 0.352466 0.194576 Force max component initial, final = 0.309136 0.163033 Final line search alpha, max atom move = 2.33983e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019503 | 0.019503 | 0.019503 | 0.0 | 84.64 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 3.08 Comm | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.00215 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17029 -330.42862 -330.42862 20.560358 150.565 16.806281 -105.69021 -330.42862 0 17054 -330.43051 -330.43051 11.514535 26.126847 4.8757746 3.5409834 -330.43051 0 Loop time of 0.045898 on 1 procs for 25 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.428624839 -330.430507488 -330.430507488 Force two-norm initial, final = 0.253251 0.0607466 Force max component initial, final = 0.186676 0.0323874 Final line search alpha, max atom move = 2.35632e-06 7.63153e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02991 | 0.02991 | 0.02991 | 0.0 | 65.17 Neigh | 0.011285 | 0.011285 | 0.011285 | 0.0 | 24.59 Comm | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.08 Other | | 0.002951 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17054 -330.42126 -330.42126 25.762753 33.437712 -0.50443792 44.354984 -330.42126 0 17055 -330.42126 -330.42126 25.762753 33.437712 -0.50443792 44.354984 -330.42126 0 Loop time of 0.0149891 on 1 procs for 1 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.421256683 -330.421256683 -330.421256683 Force two-norm initial, final = 0.0815168 0.0815168 Force max component initial, final = 0.0549925 0.0549925 Final line search alpha, max atom move = 1.38735e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012632 | 0.012632 | 0.012632 | 0.0 | 84.28 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 4.79 Comm | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001181 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17055 -330.39133 -330.39133 103.05446 20.437192 28.203106 260.52309 -330.39133 0 17082 -330.39233 -330.39233 19.232242 19.24284 19.51978 18.934106 -330.39233 0 Loop time of 0.0560279 on 1 procs for 27 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.391332463 -330.392334007 -330.392334007 Force two-norm initial, final = 0.339565 0.0508497 Force max component initial, final = 0.323004 0.0242039 Final line search alpha, max atom move = 4.02453e-06 9.74092e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03655 | 0.03655 | 0.03655 | 0.0 | 65.24 Neigh | 0.013638 | 0.013638 | 0.013638 | 0.0 | 24.34 Comm | 0.0020792 | 0.0020792 | 0.0020792 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.07 Other | | 0.003719 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 32 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 : 17082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17082 -330.34443 -330.34443 139.73183 -32.796329 70.314735 381.67709 -330.34443 0 17089 -330.34583 -330.34583 41.318274 53.113577 72.498399 -1.6571528 -330.34583 0 Loop time of 0.0285201 on 1 procs for 7 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.344434593 -330.345833736 -330.345833736 Force two-norm initial, final = 0.50683 0.120003 Force max component initial, final = 0.473256 0.0899053 Final line search alpha, max atom move = 6.08829e-07 5.47369e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019862 | 0.019862 | 0.019862 | 0.0 | 69.64 Neigh | 0.0054798 | 0.0054798 | 0.0054798 | 0.0 | 19.21 Comm | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.002117 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 14 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 : 17089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17089 -330.28442 -330.28442 186.03629 -42.15695 132.23343 468.03237 -330.28442 0 17100 -330.28705 -330.28705 -88.159149 -83.495399 -8.3337643 -172.64828 -330.28705 0 17117 -330.28782 -330.28782 16.071575 45.137582 -12.216275 15.293419 -330.28782 0 Loop time of 0.043735 on 1 procs for 28 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.28441698 -330.287817432 -330.287817432 Force two-norm initial, final = 0.634316 0.0684009 Force max component initial, final = 0.580395 0.0559994 Final line search alpha, max atom move = 1.36241e-06 7.62939e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03153 | 0.03153 | 0.03153 | 0.0 | 72.09 Neigh | 0.0074096 | 0.0074096 | 0.0074096 | 0.0 | 16.94 Comm | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 3.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.13 Other | | 0.003204 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 19 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 : 17117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17117 -330.2202 -330.2202 175.08291 -64.727982 43.937597 546.03913 -330.2202 0 17146 -330.22334 -330.22334 26.802287 17.516995 24.295976 38.59389 -330.22334 0 Loop time of 0.052954 on 1 procs for 29 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.220199157 -330.2233402 -330.2233402 Force two-norm initial, final = 0.708213 0.0654384 Force max component initial, final = 0.677264 0.047859 Final line search alpha, max atom move = 1.4977e-06 7.16786e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032953 | 0.032953 | 0.032953 | 0.0 | 62.23 Neigh | 0.01442 | 0.01442 | 0.01442 | 0.0 | 27.23 Comm | 0.0020826 | 0.0020826 | 0.0020826 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.07 Other | | 0.003461 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 35 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 : 17146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17146 -330.18929 -330.18929 132.40838 50.612034 -20.43539 367.0485 -330.18929 0 17178 -330.1906 -330.1906 16.32182 4.1778564 24.487552 20.300053 -330.1906 0 Loop time of 0.128901 on 1 procs for 32 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.189292636 -330.190602768 -330.190602768 Force two-norm initial, final = 0.471782 0.0482949 Force max component initial, final = 0.455342 0.0303856 Final line search alpha, max atom move = 2.72821e-06 8.28985e-08 Iterations, force evaluations = 32 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090129 | 0.090129 | 0.090129 | 0.0 | 69.92 Neigh | 0.016549 | 0.016549 | 0.016549 | 0.0 | 12.84 Comm | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.04 Other | | 0.01973 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 40 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 : 17178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17178 -330.11886 -330.11886 200.4072 -80.744954 63.653754 618.31282 -330.11886 0 17200 -330.12262 -330.12262 8.9351093 -157.4574 98.914213 85.348515 -330.12262 0 17234 -330.12323 -330.12323 10.434093 23.804679 32.553831 -25.056231 -330.12323 0 Loop time of 0.136407 on 1 procs for 56 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.118858479 -330.123231574 -330.123231574 Force two-norm initial, final = 0.803083 0.0655871 Force max component initial, final = 0.767156 0.0404011 Final line search alpha, max atom move = 1.78762e-06 7.22216e-08 Iterations, force evaluations = 56 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07169 | 0.07169 | 0.07169 | 0.0 | 52.56 Neigh | 0.055266 | 0.055266 | 0.055266 | 0.0 | 40.52 Comm | 0.0033634 | 0.0033634 | 0.0033634 | 0.0 | 2.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.06 Other | | 0.00599 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 55 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 : 17234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17234 -330.05831 -330.05831 197.73698 -26.955243 67.251057 552.91512 -330.05831 0 17260 -330.06129 -330.06129 17.144857 15.220412 8.722197 27.491962 -330.06129 0 Loop time of 0.059252 on 1 procs for 26 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.058306606 -330.061293216 -330.061293216 Force two-norm initial, final = 0.717067 0.0562375 Force max component initial, final = 0.686185 0.0341137 Final line search alpha, max atom move = 2.28996e-06 7.81189e-08 Iterations, force evaluations = 26 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038502 | 0.038502 | 0.038502 | 0.0 | 64.98 Neigh | 0.014475 | 0.014475 | 0.014475 | 0.0 | 24.43 Comm | 0.002171 | 0.002171 | 0.002171 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.004057 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 34 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 : 17260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17260 -330.00513 -330.00513 192.41705 -21.719955 40.830589 558.14051 -330.00513 0 17284 -330.00816 -330.00816 20.782148 35.37984 15.974113 10.99249 -330.00816 0 Loop time of 0.0549788 on 1 procs for 24 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.005134158 -330.008164063 -330.008164063 Force two-norm initial, final = 0.716243 0.0655726 Force max component initial, final = 0.692833 0.0439337 Final line search alpha, max atom move = 1.73657e-06 7.62939e-08 Iterations, force evaluations = 24 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037918 | 0.037918 | 0.037918 | 0.0 | 68.97 Neigh | 0.011232 | 0.011232 | 0.011232 | 0.0 | 20.43 Comm | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003859 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 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 : 17284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17284 -329.96225 -329.96225 174.72524 4.669556 47.990562 471.51559 -329.96225 0 17300 -329.96505 -329.96505 131.8502 502.05017 -14.30932 -92.190242 -329.96505 0 17354 -329.96762 -329.96762 15.430735 -9.968659 20.165887 36.094977 -329.96762 0 Loop time of 0.124898 on 1 procs for 70 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.962252663 -329.967619795 -329.967619795 Force two-norm initial, final = 0.609371 0.0562941 Force max component initial, final = 0.585437 0.0448137 Final line search alpha, max atom move = 3.40494e-06 1.52588e-07 Iterations, force evaluations = 70 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075198 | 0.075198 | 0.075198 | 0.0 | 60.21 Neigh | 0.036664 | 0.036664 | 0.036664 | 0.0 | 29.35 Comm | 0.0049262 | 0.0049262 | 0.0049262 | 0.0 | 3.94 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.07 Other | | 0.008007 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17354 -329.93404 -329.93404 142.29751 -27.092857 52.560258 401.42514 -329.93404 0 17400 -329.93619 -329.93619 -40.783508 -44.175248 -36.028659 -42.146615 -329.93619 0 17403 -329.9362 -329.9362 19.59241 33.106026 28.004965 -2.3337617 -329.9362 0 Loop time of 0.0748899 on 1 procs for 49 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.934039568 -329.936200346 -329.936200346 Force two-norm initial, final = 0.518139 0.0610864 Force max component initial, final = 0.498525 0.0411256 Final line search alpha, max atom move = 2.43237e-06 1.00033e-07 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045269 | 0.045269 | 0.045269 | 0.0 | 60.45 Neigh | 0.022358 | 0.022358 | 0.022358 | 0.0 | 29.85 Comm | 0.0029104 | 0.0029104 | 0.0029104 | 0.0 | 3.89 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.07 Other | | 0.00428 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 58 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 : 17403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17403 -329.91378 -329.91378 116.33474 30.730908 56.394996 261.87833 -329.91378 0 17454 -329.91458 -329.91458 20.257244 26.179861 38.429528 -3.8376568 -329.91458 0 Loop time of 0.10119 on 1 procs for 51 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.913784913 -329.914577781 -329.914577781 Force two-norm initial, final = 0.345193 0.0627293 Force max component initial, final = 0.325281 0.0477412 Final line search alpha, max atom move = 0.0261828 0.00125 Iterations, force evaluations = 51 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081625 | 0.081625 | 0.081625 | 0.0 | 80.66 Neigh | 0.0080869 | 0.0080869 | 0.0080869 | 0.0 | 7.99 Comm | 0.0031404 | 0.0031404 | 0.0031404 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.11 Other | | 0.008225 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 22 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 : 17454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17454 -329.90294 -329.90294 78.083387 32.598674 56.58599 145.0655 -329.90294 0 17472 -329.90348 -329.90348 6.4727675 13.721761 -0.73750111 6.4340431 -329.90348 0 Loop time of 0.0711288 on 1 procs for 18 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.90294236 -329.903482337 -329.903482337 Force two-norm initial, final = 0.204527 0.0353374 Force max component initial, final = 0.180211 0.017048 Final line search alpha, max atom move = 8.95049e-06 1.52588e-07 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058435 | 0.058435 | 0.058435 | 0.0 | 82.15 Neigh | 0.0086045 | 0.0086045 | 0.0086045 | 0.0 | 12.10 Comm | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.05 Other | | 0.002588 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 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 : 17472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17472 -329.90247 -329.90247 15.804664 20.388441 1.7184237 25.307129 -329.90247 0 17473 -329.90247 -329.90247 15.804664 20.388441 1.7184237 25.307129 -329.90247 0 Loop time of 0.028096 on 1 procs for 1 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.902471708 -329.902471708 -329.902471708 Force two-norm initial, final = 0.0492521 0.0492521 Force max component initial, final = 0.0314414 0.0314414 Final line search alpha, max atom move = 4.85308e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025207 | 0.025207 | 0.025207 | 0.0 | 89.72 Neigh | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 4.07 Comm | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.06 Other | | 0.001276 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 17473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17473 -329.91168 -329.91168 -24.011106 24.986108 -12.349097 -84.670327 -329.91168 0 17480 -329.91182 -329.91182 12.688224 7.1303111 3.1276082 27.806752 -329.91182 0 Loop time of 0.0386961 on 1 procs for 7 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.911681721 -329.911816333 -329.911816333 Force two-norm initial, final = 0.119645 0.0418726 Force max component initial, final = 0.105194 0.0345482 Final line search alpha, max atom move = 4.04109e-06 1.39612e-07 Iterations, force evaluations = 7 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032561 | 0.032561 | 0.032561 | 0.0 | 84.15 Neigh | 0.0037737 | 0.0037737 | 0.0037737 | 0.0 | 9.75 Comm | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.06 Other | | 0.001568 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 17480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17480 -329.9308 -329.9308 -69.078801 14.529487 -24.070717 -197.69517 -329.9308 0 17493 -329.9312 -329.9312 4.5199924 7.7061043 7.9198844 -2.0660115 -329.9312 0 Loop time of 0.0841122 on 1 procs for 13 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.930800411 -329.931201385 -329.931201385 Force two-norm initial, final = 0.258672 0.032792 Force max component initial, final = 0.245603 0.00983819 Final line search alpha, max atom move = 7.62939e-06 7.50595e-08 Iterations, force evaluations = 13 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074336 | 0.074336 | 0.074336 | 0.0 | 88.38 Neigh | 0.0060148 | 0.0060148 | 0.0060148 | 0.0 | 7.15 Comm | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.04 Other | | 0.002506 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17493 -329.95929 -329.95929 -107.51946 24.392343 -26.368688 -320.58205 -329.95929 0 17500 -329.96027 -329.96027 -45.440544 -71.4245 -33.057232 -31.839899 -329.96027 0 17503 -329.96028 -329.96028 32.583401 35.635872 33.760391 28.353939 -329.96028 0 Loop time of 0.066051 on 1 procs for 10 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.959286453 -329.96027952 -329.96027952 Force two-norm initial, final = 0.416941 0.0864818 Force max component initial, final = 0.398231 0.0442566 Final line search alpha, max atom move = 1.10031e-06 4.86958e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03991 | 0.03991 | 0.03991 | 0.0 | 60.42 Neigh | 0.0067689 | 0.0067689 | 0.0067689 | 0.0 | 10.25 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 25.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Other | | 0.002455 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17503 -329.99677 -329.99677 -101.14265 61.027942 -1.6271082 -362.82878 -329.99677 0 17539 -329.99991 -329.99991 9.6429618 28.543366 -30.440918 30.826437 -329.99991 0 Loop time of 0.113945 on 1 procs for 36 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.996773371 -329.999911477 -329.999911477 Force two-norm initial, final = 0.482615 0.0680675 Force max component initial, final = 0.450632 0.0382902 Final line search alpha, max atom move = 1.99252e-06 7.62939e-08 Iterations, force evaluations = 36 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064935 | 0.064935 | 0.064935 | 0.0 | 56.99 Neigh | 0.041475 | 0.041475 | 0.041475 | 0.0 | 36.40 Comm | 0.0030046 | 0.0030046 | 0.0030046 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.05 Other | | 0.004469 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 52 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 : 17539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17539 -330.0463 -330.0463 -147.02322 57.495124 -64.355523 -434.20925 -330.0463 0 17557 -330.04797 -330.04797 48.174808 30.022162 62.229921 52.27234 -330.04797 0 Loop time of 0.0358329 on 1 procs for 18 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.046295269 -330.047965572 -330.047965572 Force two-norm initial, final = 0.567786 0.116878 Force max component initial, final = 0.539185 0.0772598 Final line search alpha, max atom move = 7.10218e-07 5.48713e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025348 | 0.025348 | 0.025348 | 0.0 | 70.74 Neigh | 0.00687 | 0.00687 | 0.00687 | 0.0 | 19.17 Comm | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002356 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 17557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17557 -330.10154 -330.10154 -125.41405 58.679204 29.259516 -464.18087 -330.10154 0 17598 -330.10537 -330.10537 48.773984 -2.4912754 63.406895 85.406332 -330.10537 0 Loop time of 0.0766459 on 1 procs for 41 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.101543839 -330.105372875 -330.105372875 Force two-norm initial, final = 0.603252 0.139196 Force max component initial, final = 0.57626 0.106046 Final line search alpha, max atom move = 3.21368e-07 3.40798e-08 Iterations, force evaluations = 41 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052807 | 0.052807 | 0.052807 | 0.0 | 68.90 Neigh | 0.015645 | 0.015645 | 0.015645 | 0.0 | 20.41 Comm | 0.0027518 | 0.0027518 | 0.0027518 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.005379 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 17598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17598 -330.1658 -330.1658 -132.31247 43.736599 28.27879 -468.95279 -330.1658 0 17600 -330.16598 -330.16598 -78.999856 -111.9885 -114.46823 -10.542829 -330.16598 0 17621 -330.1689 -330.1689 28.173053 20.346813 18.745997 45.426349 -330.1689 0 Loop time of 0.045661 on 1 procs for 23 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 = -330.165797649 -330.168901708 -330.168901708 Force two-norm initial, final = 0.620064 0.0737967 Force max component initial, final = 0.582045 0.056392 Final line search alpha, max atom move = 1.35738e-06 7.65456e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028953 | 0.028953 | 0.028953 | 0.0 | 63.41 Neigh | 0.012216 | 0.012216 | 0.012216 | 0.0 | 26.75 Comm | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 3.63 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.09 Other | | 0.002784 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 17621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17621 -330.2308 -330.2308 -145.17217 89.711828 -18.686074 -506.54227 -330.2308 0 17643 -330.23531 -330.23531 100.77862 105.95213 130.84684 65.536903 -330.23531 0 Loop time of 0.039418 on 1 procs for 22 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.230799206 -330.235314507 -330.235314507 Force two-norm initial, final = 0.671048 0.230985 Force max component initial, final = 0.628565 0.162331 Final line search alpha, max atom move = 2.08955e-07 3.39197e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029641 | 0.029641 | 0.029641 | 0.0 | 75.20 Neigh | 0.0057883 | 0.0057883 | 0.0057883 | 0.0 | 14.68 Comm | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002656 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17643 -330.29502 -330.29502 -65.199745 178.00003 91.190231 -464.78949 -330.29502 0 17691 -330.30162 -330.30162 35.77996 36.142287 35.826486 35.371106 -330.30162 0 Loop time of 0.0682158 on 1 procs for 48 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.295024094 -330.301622537 -330.301622537 Force two-norm initial, final = 0.659912 0.0934071 Force max component initial, final = 0.576583 0.0448166 Final line search alpha, max atom move = 6.75342e-07 3.02665e-08 Iterations, force evaluations = 48 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049692 | 0.049692 | 0.049692 | 0.0 | 72.85 Neigh | 0.011542 | 0.011542 | 0.011542 | 0.0 | 16.92 Comm | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.10 Other | | 0.004648 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 31 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17691 -330.35626 -330.35626 -129.43445 76.160033 -2.8718625 -461.59153 -330.35626 0 17700 -330.35779 -330.35779 81.690332 152.07169 25.174659 67.824651 -330.35779 0 17709 -330.35817 -330.35817 17.583845 13.607543 -3.68062 42.824613 -330.35817 0 Loop time of 0.037683 on 1 procs for 18 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.356256708 -330.358166863 -330.358166863 Force two-norm initial, final = 0.598533 0.0768952 Force max component initial, final = 0.572523 0.0531294 Final line search alpha, max atom move = 1.11503e-06 5.92408e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027072 | 0.027072 | 0.027072 | 0.0 | 71.84 Neigh | 0.0067906 | 0.0067906 | 0.0067906 | 0.0 | 18.02 Comm | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 3.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002495 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17709 -330.39983 -330.39983 -127.19381 3.7948609 -28.385219 -356.99108 -330.39983 0 17719 -330.40109 -330.40109 36.872446 42.020902 46.281962 22.314474 -330.40109 0 Loop time of 0.029649 on 1 procs for 10 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.399827156 -330.401094354 -330.401094354 Force two-norm initial, final = 0.459377 0.10408 Force max component initial, final = 0.442707 0.0573846 Final line search alpha, max atom move = 5.89841e-07 3.38478e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020984 | 0.020984 | 0.020984 | 0.0 | 70.78 Neigh | 0.0056281 | 0.0056281 | 0.0056281 | 0.0 | 18.98 Comm | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.002016 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17719 -330.4253 -330.4253 -64.258186 -4.3232339 47.536315 -235.98764 -330.4253 0 17727 -330.42681 -330.42681 -45.334963 -23.198759 -64.321115 -48.485015 -330.42681 0 Loop time of 0.024296 on 1 procs for 8 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.425304568 -330.426806857 -330.426806857 Force two-norm initial, final = 0.31884 0.123475 Force max component initial, final = 0.292598 0.0797399 Final line search alpha, max atom move = 7.80849e-07 6.22648e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017928 | 0.017928 | 0.017928 | 0.0 | 73.79 Neigh | 0.0038249 | 0.0038249 | 0.0038249 | 0.0 | 15.74 Comm | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001758 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 17727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17727 -330.43154 -330.43154 -84.040031 -86.142448 -26.572483 -139.40516 -330.43154 0 17740 -330.43304 -330.43304 101.48881 118.92566 73.981037 111.55972 -330.43304 0 Loop time of 0.0274251 on 1 procs for 13 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431541471 -330.433038407 -330.433038407 Force two-norm initial, final = 0.217469 0.236357 Force max component initial, final = 0.172841 0.147433 Final line search alpha, max atom move = 1.54752e-07 2.28157e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022375 | 0.022375 | 0.022375 | 0.0 | 81.59 Neigh | 0.0022018 | 0.0022018 | 0.0022018 | 0.0 | 8.03 Comm | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.001993 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17740 -330.41724 -330.41724 127.89929 42.188874 147.20301 194.306 -330.41724 0 17750 -330.41784 -330.41784 40.346595 45.861301 29.003797 46.174686 -330.41784 0 Loop time of 0.0298991 on 1 procs for 10 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.417236386 -330.417843747 -330.417843747 Force two-norm initial, final = 0.315329 0.100221 Force max component initial, final = 0.240863 0.057238 Final line search alpha, max atom move = 1.08753e-06 6.2248e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021841 | 0.021841 | 0.021841 | 0.0 | 73.05 Neigh | 0.0050039 | 0.0050039 | 0.0050039 | 0.0 | 16.74 Comm | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002063 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 17750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17750 -330.38319 -330.38319 120.25667 -52.238686 124.28671 288.72199 -330.38319 0 17759 -330.38413 -330.38413 11.75521 4.0823301 9.7710871 21.412213 -330.38413 0 Loop time of 0.0342641 on 1 procs for 9 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.383187364 -330.384127472 -330.384127472 Force two-norm initial, final = 0.4133 0.0532464 Force max component initial, final = 0.35793 0.0265427 Final line search alpha, max atom move = 3.31515e-06 8.7993e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024026 | 0.024026 | 0.024026 | 0.0 | 70.12 Neigh | 0.0064473 | 0.0064473 | 0.0064473 | 0.0 | 18.82 Comm | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002577 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17759 -330.33538 -330.33538 127.30811 -112.48849 109.96592 384.44688 -330.33538 0 17774 -330.33742 -330.33742 21.59886 29.063874 29.736508 5.996196 -330.33742 0 Loop time of 0.036046 on 1 procs for 15 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.335381005 -330.33741571 -330.33741571 Force two-norm initial, final = 0.534826 0.0647803 Force max component initial, final = 0.476656 0.0368706 Final line search alpha, max atom move = 1.93004e-06 7.11619e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023429 | 0.023429 | 0.023429 | 0.0 | 65.00 Neigh | 0.0089827 | 0.0089827 | 0.0089827 | 0.0 | 24.92 Comm | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Other | | 0.002269 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 23 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 : 17774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17774 -330.28113 -330.28113 162.76397 -79.696068 120.52413 447.46386 -330.28113 0 17793 -330.28327 -330.28327 8.8730955 5.3465979 -16.954149 38.226837 -330.28327 0 Loop time of 0.0408542 on 1 procs for 19 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.281131241 -330.283268274 -330.283268274 Force two-norm initial, final = 0.603823 0.0590096 Force max component initial, final = 0.554857 0.0473955 Final line search alpha, max atom move = 3.40459e-06 1.61363e-07 Iterations, force evaluations = 19 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02618 | 0.02618 | 0.02618 | 0.0 | 64.08 Neigh | 0.010587 | 0.010587 | 0.010587 | 0.0 | 25.91 Comm | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002628 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17793 -330.22492 -330.22492 168.9414 -77.015839 59.280754 524.5593 -330.22492 0 17800 -330.2269 -330.2269 -90.377322 -35.013115 -46.133306 -189.98555 -330.2269 0 17826 -330.228 -330.228 17.51839 1.4556069 53.437848 -2.3382857 -330.228 0 Loop time of 0.0585289 on 1 procs for 33 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.224921133 -330.228000425 -330.228000425 Force two-norm initial, final = 0.685817 0.0711207 Force max component initial, final = 0.650571 0.0662923 Final line search alpha, max atom move = 1.70127e-06 1.12781e-07 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03973 | 0.03973 | 0.03973 | 0.0 | 67.88 Neigh | 0.012614 | 0.012614 | 0.012614 | 0.0 | 21.55 Comm | 0.0021434 | 0.0021434 | 0.0021434 | 0.0 | 3.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.08 Other | | 0.003975 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17826 -330.17359 -330.17359 179.65647 -56.590249 112.49651 483.06314 -330.17359 0 17837 -330.17538 -330.17538 54.880058 78.102402 65.356124 21.181649 -330.17538 0 Loop time of 0.0295062 on 1 procs for 11 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.173586586 -330.175382777 -330.175382777 Force two-norm initial, final = 0.64165 0.141767 Force max component initial, final = 0.59922 0.0969186 Final line search alpha, max atom move = 3.71444e-07 3.59999e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019186 | 0.019186 | 0.019186 | 0.0 | 65.02 Neigh | 0.0074682 | 0.0074682 | 0.0074682 | 0.0 | 25.31 Comm | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.001781 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 20 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 : 17837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17837 -330.12693 -330.12693 204.37472 26.733684 108.38348 478.00698 -330.12693 0 17886 -330.13092 -330.13092 23.680065 25.030931 31.964217 14.045045 -330.13092 0 Loop time of 0.082751 on 1 procs for 49 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.126927675 -330.130917467 -330.130917467 Force two-norm initial, final = 0.629245 0.0662075 Force max component initial, final = 0.593042 0.0396669 Final line search alpha, max atom move = 1.46129e-06 5.7965e-08 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053681 | 0.053681 | 0.053681 | 0.0 | 64.87 Neigh | 0.020581 | 0.020581 | 0.020581 | 0.0 | 24.87 Comm | 0.0030208 | 0.0030208 | 0.0030208 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.06 Other | | 0.005415 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 46 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 : 17886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17886 -330.09225 -330.09225 147.00855 -17.998059 59.32992 399.6938 -330.09225 0 17900 -330.09347 -330.09347 -20.666216 -19.12204 -4.2219288 -38.65468 -330.09347 0 17928 -330.09437 -330.09437 32.996198 10.620992 47.677717 40.689886 -330.09437 0 Loop time of 0.0733101 on 1 procs for 42 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.092247943 -330.094369933 -330.094369933 Force two-norm initial, final = 0.515098 0.0824673 Force max component initial, final = 0.495996 0.059178 Final line search alpha, max atom move = 1.20883e-06 7.15362e-08 Iterations, force evaluations = 42 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047614 | 0.047614 | 0.047614 | 0.0 | 64.95 Neigh | 0.018376 | 0.018376 | 0.018376 | 0.0 | 25.07 Comm | 0.0026493 | 0.0026493 | 0.0026493 | 0.0 | 3.61 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.07 Other | | 0.0046 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 46 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 : 17928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17928 -330.06591 -330.06591 126.23437 -21.642103 63.118347 337.22685 -330.06591 0 17949 -330.06671 -330.06671 18.431213 20.126619 14.317029 20.849991 -330.06671 0 Loop time of 0.041033 on 1 procs for 21 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.065907926 -330.066709591 -330.066709591 Force two-norm initial, final = 0.436911 0.0499031 Force max component initial, final = 0.418544 0.0258749 Final line search alpha, max atom move = 2.38715e-06 6.17673e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027586 | 0.027586 | 0.027586 | 0.0 | 67.23 Neigh | 0.0094337 | 0.0094337 | 0.0094337 | 0.0 | 22.99 Comm | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.002584 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17949 -330.04877 -330.04877 80.891739 1.3028462 22.237266 219.1351 -330.04877 0 17958 -330.04918 -330.04918 8.7430354 14.3409 -1.3698103 13.258017 -330.04918 0 Loop time of 0.029839 on 1 procs for 9 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.048767544 -330.049181679 -330.049181679 Force two-norm initial, final = 0.286492 0.0421156 Force max component initial, final = 0.272012 0.0178037 Final line search alpha, max atom move = 4.90327e-06 8.72963e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022683 | 0.022683 | 0.022683 | 0.0 | 76.02 Neigh | 0.0040386 | 0.0040386 | 0.0040386 | 0.0 | 13.53 Comm | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.002162 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 17958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17958 -330.04278 -330.04278 38.191296 12.230255 2.1299081 100.21372 -330.04278 0 17959 -330.04278 -330.04278 38.191296 12.230255 2.1299081 100.21372 -330.04278 0 Loop time of 0.0150721 on 1 procs for 1 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.042775814 -330.042775814 -330.042775814 Force two-norm initial, final = 0.131905 0.131905 Force max component initial, final = 0.124407 0.124407 Final line search alpha, max atom move = 6.1326e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012733 | 0.012733 | 0.012733 | 0.0 | 84.48 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 4.62 Comm | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.0012 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 17959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17959 -330.0481 -330.0481 34.730315 27.042289 3.0806302 74.068024 -330.0481 0 17960 -330.0481 -330.0481 34.730315 27.042289 3.0806302 74.068024 -330.0481 0 Loop time of 0.0148909 on 1 procs for 1 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.048102305 -330.048102305 -330.048102305 Force two-norm initial, final = 0.104807 0.104807 Force max component initial, final = 0.0919494 0.0919494 Final line search alpha, max atom move = 8.29738e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012543 | 0.012543 | 0.012543 | 0.0 | 84.23 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 4.80 Comm | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.06 Other | | 0.001182 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 17960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17960 -330.06461 -330.06461 -2.5033299 56.458484 0.52704484 -64.495518 -330.06461 0 17962 -330.06463 -330.06463 6.3598951 -3.2375983 -2.2536597 24.570943 -330.06463 0 Loop time of 0.016295 on 1 procs for 2 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.064613667 -330.064627344 -330.064627344 Force two-norm initial, final = 0.118705 0.0602905 Force max component initial, final = 0.080066 0.0305052 Final line search alpha, max atom move = 2.71053e-06 8.26852e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013829 | 0.013829 | 0.013829 | 0.0 | 84.87 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 4.48 Comm | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001235 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17962 -330.09059 -330.09059 -62.894042 35.137 -11.138558 -212.68057 -330.09059 0 17970 -330.09142 -330.09142 26.014283 13.760829 31.251968 33.030051 -330.09142 0 Loop time of 0.023314 on 1 procs for 8 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.090592648 -330.091416686 -330.091416686 Force two-norm initial, final = 0.294634 0.0662425 Force max component initial, final = 0.264023 0.0410064 Final line search alpha, max atom move = 1.86054e-06 7.62939e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017224 | 0.017224 | 0.017224 | 0.0 | 73.88 Neigh | 0.0036898 | 0.0036898 | 0.0036898 | 0.0 | 15.83 Comm | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.00159 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 17970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17970 -330.12565 -330.12565 -72.267334 58.14775 12.553616 -287.50337 -330.12565 0 17994 -330.12716 -330.12716 72.114402 30.414701 130.01179 55.916714 -330.12716 0 Loop time of 0.111418 on 1 procs for 24 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.125645847 -330.127160417 -330.127160417 Force two-norm initial, final = 0.386535 0.18008 Force max component initial, final = 0.356868 0.161359 Final line search alpha, max atom move = 2.21744e-07 3.57804e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095079 | 0.095079 | 0.095079 | 0.0 | 85.34 Neigh | 0.010443 | 0.010443 | 0.010443 | 0.0 | 9.37 Comm | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.05 Other | | 0.003882 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 17994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17994 -330.16898 -330.16898 -51.31685 78.5944 99.174877 -331.71983 -330.16898 0 18000 -330.17004 -330.17004 -42.965565 31.777222 46.074346 -206.74826 -330.17004 0 18020 -330.17038 -330.17038 12.684663 11.635505 11.422253 14.996231 -330.17038 0 Loop time of 0.093509 on 1 procs for 26 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.168984134 -330.170378127 -330.170378127 Force two-norm initial, final = 0.45857 0.0353785 Force max component initial, final = 0.411678 0.0186145 Final line search alpha, max atom move = 6.88543e-06 1.28169e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061869 | 0.061869 | 0.061869 | 0.0 | 66.16 Neigh | 0.012198 | 0.012198 | 0.012198 | 0.0 | 13.04 Comm | 0.016528 | 0.016528 | 0.016528 | 0.0 | 17.68 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.03 Other | | 0.00287 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 18020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18020 -330.2175 -330.2175 -130.55202 57.574879 -33.024991 -416.20596 -330.2175 0 18031 -330.21908 -330.21908 51.928295 77.359472 38.565937 39.859477 -330.21908 0 Loop time of 0.0265939 on 1 procs for 11 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.217500521 -330.219079236 -330.219079236 Force two-norm initial, final = 0.546615 0.132352 Force max component initial, final = 0.51648 0.0959688 Final line search alpha, max atom move = 3.97493e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020193 | 0.020193 | 0.020193 | 0.0 | 75.93 Neigh | 0.0037231 | 0.0037231 | 0.0037231 | 0.0 | 14.00 Comm | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.001781 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18031 -330.26841 -330.26841 -98.440474 126.58151 -18.80143 -403.1015 -330.26841 0 18084 -330.27344 -330.27344 29.648592 19.173556 35.942168 33.83005 -330.27344 0 Loop time of 0.0827382 on 1 procs for 53 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.268406291 -330.273442953 -330.273442953 Force two-norm initial, final = 0.56039 0.0730511 Force max component initial, final = 0.500116 0.0445864 Final line search alpha, max atom move = 1.18037e-06 5.26286e-08 Iterations, force evaluations = 53 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053345 | 0.053345 | 0.053345 | 0.0 | 64.47 Neigh | 0.02088 | 0.02088 | 0.02088 | 0.0 | 25.24 Comm | 0.0031364 | 0.0031364 | 0.0031364 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.08 Other | | 0.00531 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18084 -330.32466 -330.32466 -117.55384 94.300077 -37.675535 -409.28605 -330.32466 0 18100 -330.3269 -330.3269 -28.362947 -51.014847 -7.470368 -26.603627 -330.3269 0 18110 -330.32707 -330.32707 2.8104774 9.7386724 -8.6772843 7.370044 -330.32707 0 Loop time of 0.055537 on 1 procs for 26 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.324659041 -330.327073602 -330.327073602 Force two-norm initial, final = 0.551126 0.0333994 Force max component initial, final = 0.507703 0.0120766 Final line search alpha, max atom move = 6.31752e-06 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037999 | 0.037999 | 0.037999 | 0.0 | 68.42 Neigh | 0.011042 | 0.011042 | 0.011042 | 0.0 | 19.88 Comm | 0.0020707 | 0.0020707 | 0.0020707 | 0.0 | 3.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.004364 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18110 -330.37352 -330.37352 -128.61292 99.865461 -94.037925 -391.6663 -330.37352 0 18132 -330.37522 -330.37522 37.660751 60.857685 14.735273 37.389293 -330.37522 0 Loop time of 0.041394 on 1 procs for 22 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.373524508 -330.375221913 -330.375221913 Force two-norm initial, final = 0.533915 0.102581 Force max component initial, final = 0.485775 0.0754529 Final line search alpha, max atom move = 7.84003e-07 5.91553e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03042 | 0.03042 | 0.03042 | 0.0 | 73.49 Neigh | 0.0064681 | 0.0064681 | 0.0064681 | 0.0 | 15.63 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.09 Other | | 0.003057 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 18132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18132 -330.41069 -330.41069 -69.990983 139.80888 -72.067985 -277.71384 -330.41069 0 18168 -330.41319 -330.41319 13.72347 3.2458537 -20.124434 58.048991 -330.41319 0 Loop time of 0.066339 on 1 procs for 36 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.410686477 -330.413185015 -330.413185015 Force two-norm initial, final = 0.420326 0.0892134 Force max component initial, final = 0.344381 0.0719961 Final line search alpha, max atom move = 8.03094e-07 5.78196e-08 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043819 | 0.043819 | 0.043819 | 0.0 | 66.05 Neigh | 0.015428 | 0.015428 | 0.015428 | 0.0 | 23.26 Comm | 0.0024436 | 0.0024436 | 0.0024436 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.10 Other | | 0.004579 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18168 -330.43399 -330.43399 -59.333989 63.430087 -97.817926 -143.61413 -330.43399 0 18170 -330.43401 -330.43401 69.770507 125.15891 44.736435 39.416173 -330.43401 0 Loop time of 0.0169959 on 1 procs for 2 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.433987652 -330.434007106 -330.434007106 Force two-norm initial, final = 0.244471 0.191502 Force max component initial, final = 0.178072 0.155162 Final line search alpha, max atom move = 1.92405e-07 2.9854e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014412 | 0.014412 | 0.014412 | 0.0 | 84.80 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 4.25 Comm | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001365 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18170 -330.43508 -330.43508 55.242981 169.20793 -3.7340566 0.25507086 -330.43508 0 18171 -330.43508 -330.43508 55.242981 169.20793 -3.7340566 0.25507086 -330.43508 0 Loop time of 0.0143061 on 1 procs for 1 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.435075442 -330.435075442 -330.435075442 Force two-norm initial, final = 0.228041 0.228041 Force max component initial, final = 0.20978 0.20978 Final line search alpha, max atom move = 1.81843e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012855 | 0.012855 | 0.012855 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.11 Other | | 0.001079 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18171 -330.41546 -330.41546 106.77938 200.60747 -17.102495 136.83316 -330.41546 0 18174 -330.41546 -330.41546 40.575377 119.39108 -61.433449 63.768498 -330.41546 0 Loop time of 0.0477579 on 1 procs for 3 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.415460465 -330.415464519 -330.415464519 Force two-norm initial, final = 0.305314 0.189973 Force max component initial, final = 0.248708 0.148021 Final line search alpha, max atom move = 2.57713e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045712 | 0.045712 | 0.045712 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Other | | 0.001532 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18174 -330.37537 -330.37537 148.29988 121.38951 -44.522901 368.03303 -330.37537 0 18188 -330.3764 -330.3764 84.576499 95.297561 78.086511 80.345425 -330.3764 0 Loop time of 0.0685661 on 1 procs for 14 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.375365592 -330.376403546 -330.376403546 Force two-norm initial, final = 0.49449 0.184347 Force max component initial, final = 0.456308 0.118165 Final line search alpha, max atom move = 2.3046e-07 2.72323e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056567 | 0.056567 | 0.056567 | 0.0 | 82.50 Neigh | 0.0076249 | 0.0076249 | 0.0076249 | 0.0 | 11.12 Comm | 0.001384 | 0.001384 | 0.001384 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.05 Other | | 0.002955 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18188 -330.31934 -330.31934 227.84809 48.508372 114.29743 520.73847 -330.31934 0 18200 -330.32163 -330.32163 -60.341668 -131.6355 25.479643 -74.869152 -330.32163 0 18206 -330.3217 -330.3217 58.068385 60.50656 61.395197 52.303397 -330.3217 0 Loop time of 0.0733161 on 1 procs for 18 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.319336515 -330.321695572 -330.321695572 Force two-norm initial, final = 0.68714 0.132875 Force max component initial, final = 0.645688 0.0761408 Final line search alpha, max atom move = 3.30986e-07 2.52015e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060885 | 0.060885 | 0.060885 | 0.0 | 83.04 Neigh | 0.0080645 | 0.0080645 | 0.0080645 | 0.0 | 11.00 Comm | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 2.00 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.05 Other | | 0.002843 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 22 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 : 18206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18206 -330.25283 -330.25283 219.40575 -33.825259 105.5153 586.52721 -330.25283 0 18213 -330.25596 -330.25596 96.168862 111.24774 119.0561 58.202744 -330.25596 0 Loop time of 0.0563779 on 1 procs for 7 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.252830977 -330.255962606 -330.255962606 Force two-norm initial, final = 0.774879 0.229248 Force max component initial, final = 0.727396 0.147676 Final line search alpha, max atom move = 1.46613e-07 2.16511e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018831 | 0.018831 | 0.018831 | 0.0 | 33.40 Neigh | 0.034439 | 0.034439 | 0.034439 | 0.0 | 61.09 Comm | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.04 Other | | 0.002013 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 14 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 : 18213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18213 -330.18122 -330.18122 269.81366 -1.2229205 163.09206 647.57185 -330.18122 0 18245 -330.18817 -330.18817 21.083159 29.518141 0.34824157 33.383096 -330.18817 0 Loop time of 0.0679429 on 1 procs for 32 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.18122155 -330.188165319 -330.188165319 Force two-norm initial, final = 0.860296 0.0677166 Force max component initial, final = 0.803224 0.0414031 Final line search alpha, max atom move = 2.12956e-06 8.81703e-08 Iterations, force evaluations = 32 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042953 | 0.042953 | 0.042953 | 0.0 | 63.22 Neigh | 0.017685 | 0.017685 | 0.017685 | 0.0 | 26.03 Comm | 0.0025306 | 0.0025306 | 0.0025306 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.08 Other | | 0.004722 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 42 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 : 18245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18245 -330.1563 -330.1563 116.56919 58.097226 -45.475237 337.08558 -330.1563 0 18253 -330.15714 -330.15714 106.26271 118.80341 128.39977 71.584929 -330.15714 0 Loop time of 0.0282071 on 1 procs for 8 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.156299801 -330.157137009 -330.157137009 Force two-norm initial, final = 0.445279 0.236901 Force max component initial, final = 0.418231 0.159343 Final line search alpha, max atom move = 1.19701e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020842 | 0.020842 | 0.020842 | 0.0 | 73.89 Neigh | 0.0042861 | 0.0042861 | 0.0042861 | 0.0 | 15.19 Comm | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002095 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 12 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 : 18253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18253 -330.08168 -330.08168 302.55614 37.123391 161.86961 708.67542 -330.08168 0 18300 -330.08771 -330.08771 -34.813347 3.9659998 -196.18039 87.774344 -330.08771 0 18322 -330.08797 -330.08797 30.309148 33.744657 7.2455919 49.937195 -330.08797 0 Loop time of 0.13015 on 1 procs for 69 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.081684236 -330.087970729 -330.087970729 Force two-norm initial, final = 0.933707 0.0768538 Force max component initial, final = 0.879303 0.0619557 Final line search alpha, max atom move = 1.59054e-06 9.85428e-08 Iterations, force evaluations = 69 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084179 | 0.084179 | 0.084179 | 0.0 | 64.68 Neigh | 0.031657 | 0.031657 | 0.031657 | 0.0 | 24.32 Comm | 0.0047915 | 0.0047915 | 0.0047915 | 0.0 | 3.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.09 Other | | 0.009388 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 64 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 : 18322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18322 -330.02184 -330.02184 228.33852 -10.196477 41.271586 653.94046 -330.02184 0 18370 -330.02606 -330.02606 32.127431 -24.088754 94.598911 25.872136 -330.02606 0 Loop time of 0.076268 on 1 procs for 48 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.02184284 -330.026062797 -330.026062797 Force two-norm initial, final = 0.839841 0.130218 Force max component initial, final = 0.811664 0.117463 Final line search alpha, max atom move = 6.71001e-07 7.88181e-08 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047888 | 0.047888 | 0.047888 | 0.0 | 62.79 Neigh | 0.020959 | 0.020959 | 0.020959 | 0.0 | 27.48 Comm | 0.0028076 | 0.0028076 | 0.0028076 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.07 Other | | 0.00456 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 52 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 : 18370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18370 -329.97163 -329.97163 213.08555 -52.108825 129.45034 561.91515 -329.97163 0 18400 -329.97405 -329.97405 82.941364 128.65816 41.583617 78.582315 -329.97405 0 18419 -329.97437 -329.97437 60.686044 4.9991361 57.437354 119.62164 -329.97437 0 Loop time of 0.083956 on 1 procs for 49 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.971626023 -329.974372911 -329.974372911 Force two-norm initial, final = 0.736386 0.166248 Force max component initial, final = 0.697636 0.1485 Final line search alpha, max atom move = 2.56882e-07 3.8147e-08 Iterations, force evaluations = 49 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05387 | 0.05387 | 0.05387 | 0.0 | 64.16 Neigh | 0.021436 | 0.021436 | 0.021436 | 0.0 | 25.53 Comm | 0.0030723 | 0.0030723 | 0.0030723 | 0.0 | 3.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.08 Other | | 0.005491 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 47 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 : 18419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18419 -329.93061 -329.93061 217.6134 -19.523236 93.517825 578.84563 -329.93061 0 18433 -329.93256 -329.93256 28.571451 14.096096 11.889193 59.729064 -329.93256 0 Loop time of 0.0321288 on 1 procs for 14 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.930606909 -329.932561079 -329.932561079 Force two-norm initial, final = 0.744227 0.0908887 Force max component initial, final = 0.718808 0.0741608 Final line search alpha, max atom move = 1.39091e-06 1.03151e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021714 | 0.021714 | 0.021714 | 0.0 | 67.59 Neigh | 0.0071766 | 0.0071766 | 0.0071766 | 0.0 | 22.34 Comm | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002093 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18433 -329.8994 -329.8994 159.59994 -0.83277321 47.286027 432.34656 -329.8994 0 18499 -329.90379 -329.90379 30.335885 27.454253 26.693553 36.859848 -329.90379 0 Loop time of 0.0986071 on 1 procs for 66 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.89939714 -329.903793192 -329.903793192 Force two-norm initial, final = 0.562101 0.0807504 Force max component initial, final = 0.537012 0.0457803 Final line search alpha, max atom move = 1.68403e-06 7.70954e-08 Iterations, force evaluations = 66 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062024 | 0.062024 | 0.062024 | 0.0 | 62.90 Neigh | 0.026668 | 0.026668 | 0.026668 | 0.0 | 27.05 Comm | 0.0036912 | 0.0036912 | 0.0036912 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.07 Other | | 0.006154 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 66 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18499 -329.88263 -329.88263 127.08461 26.967253 56.458194 297.82839 -329.88263 0 18500 -329.88265 -329.88265 -91.245215 -141.21753 -124.57779 -7.9403265 -329.88265 0 18507 -329.88354 -329.88354 85.671226 -32.010674 173.93386 115.09049 -329.88354 0 Loop time of 0.0252521 on 1 procs for 8 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.88263179 -329.883543693 -329.883543693 Force two-norm initial, final = 0.393821 0.265664 Force max component initial, final = 0.370001 0.216134 Final line search alpha, max atom move = 1.33379e-07 2.88278e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017642 | 0.017642 | 0.017642 | 0.0 | 69.87 Neigh | 0.0051103 | 0.0051103 | 0.0051103 | 0.0 | 20.24 Comm | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 3.41 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.05 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.0016 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 14 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 : 18507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18507 -329.87298 -329.87298 141.28049 -24.939705 191.93018 256.85099 -329.87298 0 18528 -329.87364 -329.87364 37.566058 75.326627 17.578475 19.793073 -329.87364 0 Loop time of 0.0425701 on 1 procs for 21 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.87298477 -329.873640809 -329.873640809 Force two-norm initial, final = 0.402136 0.104263 Force max component initial, final = 0.319123 0.0936193 Final line search alpha, max atom move = 7.62534e-07 7.1388e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029325 | 0.029325 | 0.029325 | 0.0 | 68.89 Neigh | 0.0087783 | 0.0087783 | 0.0087783 | 0.0 | 20.62 Comm | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.08 Other | | 0.002894 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18528 -329.87293 -329.87293 44.561765 81.440998 19.060231 33.184067 -329.87293 0 18529 -329.87293 -329.87293 44.561765 81.440998 19.060231 33.184067 -329.87293 0 Loop time of 0.0158789 on 1 procs for 1 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.872929917 -329.872929917 -329.872929917 Force two-norm initial, final = 0.116987 0.116987 Force max component initial, final = 0.101198 0.101198 Final line search alpha, max atom move = 7.53909e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014039 | 0.014039 | 0.014039 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001396 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 18529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18529 -329.88174 -329.88174 2.1261795 84.621548 3.5029688 -81.745978 -329.88174 0 18532 -329.88177 -329.88177 29.907377 20.023257 32.012866 37.686008 -329.88177 0 Loop time of 0.0211201 on 1 procs for 3 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.881742326 -329.881766027 -329.881766027 Force two-norm initial, final = 0.150372 0.074553 Force max component initial, final = 0.10515 0.0468319 Final line search alpha, max atom move = 1.33145e-06 6.23542e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016503 | 0.016503 | 0.016503 | 0.0 | 78.14 Neigh | 0.002248 | 0.002248 | 0.002248 | 0.0 | 10.64 Comm | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001575 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 18532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18532 -329.89959 -329.89959 -53.724707 25.438706 2.3874983 -189.00033 -329.89959 0 18540 -329.90015 -329.90015 -3.8810919 -16.04768 -14.066417 18.470821 -329.90015 0 Loop time of 0.0292571 on 1 procs for 8 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.899586505 -329.900151995 -329.900151995 Force two-norm initial, final = 0.25403 0.0472053 Force max component initial, final = 0.234843 0.022953 Final line search alpha, max atom move = 2.94401e-06 6.75738e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021354 | 0.021354 | 0.021354 | 0.0 | 72.99 Neigh | 0.0048094 | 0.0048094 | 0.0048094 | 0.0 | 16.44 Comm | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002045 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18540 -329.92697 -329.92697 -118.28474 -1.4615179 -51.634201 -301.7585 -329.92697 0 18577 -329.92863 -329.92863 1.7067299 -1.3376791 11.477252 -5.0193833 -329.92863 0 Loop time of 0.0691121 on 1 procs for 37 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.926968214 -329.928628101 -329.928628101 Force two-norm initial, final = 0.397704 0.0232615 Force max component initial, final = 0.374921 0.0142579 Final line search alpha, max atom move = 2.1404e-05 3.05176e-07 Iterations, force evaluations = 37 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046882 | 0.046882 | 0.046882 | 0.0 | 67.83 Neigh | 0.014992 | 0.014992 | 0.014992 | 0.0 | 21.69 Comm | 0.002562 | 0.002562 | 0.002562 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.004625 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18577 -329.96513 -329.96513 -138.64884 21.640811 -28.172496 -409.41485 -329.96513 0 18600 -329.96663 -329.96663 15.097606 24.326771 -13.733928 34.699975 -329.96663 0 Loop time of 0.042069 on 1 procs for 23 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.965130663 -329.966629366 -329.966629366 Force two-norm initial, final = 0.528457 0.061811 Force max component initial, final = 0.508589 0.043111 Final line search alpha, max atom move = 1.86868e-06 8.05605e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030334 | 0.030334 | 0.030334 | 0.0 | 72.11 Neigh | 0.0075784 | 0.0075784 | 0.0075784 | 0.0 | 18.01 Comm | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.10 Other | | 0.002679 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18600 -330.01166 -330.01166 -147.97352 46.28907 -52.149547 -438.0601 -330.01166 0 18610 -330.01358 -330.01358 51.318014 60.024803 43.648995 50.280243 -330.01358 0 Loop time of 0.0304039 on 1 procs for 10 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.011662977 -330.013575622 -330.013575622 Force two-norm initial, final = 0.576707 0.131055 Force max component initial, final = 0.54406 0.0745227 Final line search alpha, max atom move = 3.44369e-07 2.56633e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022227 | 0.022227 | 0.022227 | 0.0 | 73.11 Neigh | 0.0050101 | 0.0050101 | 0.0050101 | 0.0 | 16.48 Comm | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002131 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 18610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18610 -330.06537 -330.06537 -128.1754 77.846757 7.8530996 -470.22605 -330.06537 0 18665 -330.07253 -330.07253 17.583642 27.135683 7.9607076 17.654535 -330.07253 0 Loop time of 0.0791581 on 1 procs for 55 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.065365384 -330.07252721 -330.07252721 Force two-norm initial, final = 0.631424 0.0460699 Force max component initial, final = 0.583866 0.0336816 Final line search alpha, max atom move = 2.95422e-06 9.9503e-08 Iterations, force evaluations = 55 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051323 | 0.051323 | 0.051323 | 0.0 | 64.84 Neigh | 0.020075 | 0.020075 | 0.020075 | 0.0 | 25.36 Comm | 0.0030096 | 0.0030096 | 0.0030096 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.07 Other | | 0.004694 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 51 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 : 18665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18665 -330.13379 -330.13379 -173.37311 65.667871 -26.230533 -559.55668 -330.13379 0 18700 -330.13807 -330.13807 51.758887 38.543005 64.947414 51.786242 -330.13807 0 18706 -330.13821 -330.13821 20.70523 18.442232 18.541082 25.132377 -330.13821 0 Loop time of 0.0719261 on 1 procs for 41 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.133793604 -330.138214012 -330.138214012 Force two-norm initial, final = 0.727328 0.052105 Force max component initial, final = 0.694609 0.0312037 Final line search alpha, max atom move = 2.84548e-06 8.87894e-08 Iterations, force evaluations = 41 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049771 | 0.049771 | 0.049771 | 0.0 | 69.20 Neigh | 0.014346 | 0.014346 | 0.014346 | 0.0 | 19.95 Comm | 0.0026014 | 0.0026014 | 0.0026014 | 0.0 | 3.62 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.08 Other | | 0.005126 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18706 -330.20359 -330.20359 -164.72018 85.36644 -14.370799 -565.15617 -330.20359 0 18777 -330.20911 -330.20911 -0.35521367 5.53807 -7.8266433 1.2229323 -330.20911 0 Loop time of 0.182146 on 1 procs for 71 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.203593268 -330.209108714 -330.209108714 Force two-norm initial, final = 0.735267 0.0223879 Force max component initial, final = 0.701372 0.00971075 Final line search alpha, max atom move = 1.52588e-05 1.48174e-07 Iterations, force evaluations = 71 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11482 | 0.11482 | 0.11482 | 0.0 | 63.04 Neigh | 0.027498 | 0.027498 | 0.027498 | 0.0 | 15.10 Comm | 0.031392 | 0.031392 | 0.031392 | 0.0 | 17.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.06 Other | | 0.008324 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 18777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18777 -330.27421 -330.27421 -180.46987 76.742118 -39.119322 -579.0324 -330.27421 0 18788 -330.27675 -330.27675 62.675723 87.084545 49.640459 51.302164 -330.27675 0 Loop time of 0.069844 on 1 procs for 11 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.274205789 -330.276754063 -330.276754063 Force two-norm initial, final = 0.751977 0.159424 Force max component initial, final = 0.718427 0.107999 Final line search alpha, max atom move = 3.53216e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024171 | 0.024171 | 0.024171 | 0.0 | 34.61 Neigh | 0.022223 | 0.022223 | 0.022223 | 0.0 | 31.82 Comm | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.04 Other | | 0.0224 | | | 32.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 18788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18788 -330.3331 -330.3331 -107.91302 118.77887 24.259448 -466.77739 -330.3331 0 18800 -330.3386 -330.3386 -15.099873 -437.9224 280.41648 112.2063 -330.3386 0 18802 -330.33889 -330.33889 63.653908 61.899283 76.977791 52.08465 -330.33889 0 Loop time of 0.0602589 on 1 procs for 14 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.333104277 -330.338892133 -330.338892133 Force two-norm initial, final = 0.64161 0.159341 Force max component initial, final = 0.578991 0.0954653 Final line search alpha, max atom move = 3.46373e-07 3.30666e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03851 | 0.03851 | 0.03851 | 0.0 | 63.91 Neigh | 0.018291 | 0.018291 | 0.018291 | 0.0 | 30.35 Comm | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 1.86 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.05 Other | | 0.00229 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 18802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18802 -330.38497 -330.38497 -96.333148 39.581354 63.759717 -392.34051 -330.38497 0 18830 -330.39057 -330.39057 66.313093 51.391628 60.730413 86.817238 -330.39057 0 Loop time of 0.125473 on 1 procs for 28 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.384971807 -330.390569631 -330.390569631 Force two-norm initial, final = 0.537322 0.189334 Force max component initial, final = 0.486552 0.107684 Final line search alpha, max atom move = 1.77125e-07 1.90735e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088268 | 0.088268 | 0.088268 | 0.0 | 70.35 Neigh | 0.030231 | 0.030231 | 0.030231 | 0.0 | 24.09 Comm | 0.0022435 | 0.0022435 | 0.0022435 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.04 Other | | 0.004682 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 18830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18830 -330.42359 -330.42359 -65.095009 -15.836519 72.390776 -251.83928 -330.42359 0 18838 -330.42485 -330.42485 -30.835967 -6.5140859 -61.673723 -24.320092 -330.42485 0 Loop time of 0.065335 on 1 procs for 8 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.423593646 -330.424850022 -330.424850022 Force two-norm initial, final = 0.346039 0.110718 Force max component initial, final = 0.312247 0.0764509 Final line search alpha, max atom move = 6.11002e-07 4.67117e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043284 | 0.043284 | 0.043284 | 0.0 | 66.25 Neigh | 0.0031362 | 0.0031362 | 0.0031362 | 0.0 | 4.80 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 25.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Other | | 0.00227 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 18838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18838 -330.43803 -330.43803 -102.34553 -95.25121 -16.619708 -195.16566 -330.43803 0 18870 -330.4425 -330.4425 97.463102 71.201276 97.337243 123.85079 -330.4425 0 Loop time of 0.110644 on 1 procs for 32 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438029125 -330.442498091 -330.442498091 Force two-norm initial, final = 0.289184 0.218778 Force max component initial, final = 0.241968 0.153549 Final line search alpha, max atom move = 2.48435e-07 3.8147e-08 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083169 | 0.083169 | 0.083169 | 0.0 | 75.17 Neigh | 0.021428 | 0.021428 | 0.021428 | 0.0 | 19.37 Comm | 0.00174 | 0.00174 | 0.00174 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.05 Other | | 0.004255 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 18870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18870 -330.43547 -330.43547 92.754166 -30.307488 181.82759 126.7424 -330.43547 0 18887 -330.43635 -330.43635 -3.2014267 25.890894 -21.256142 -14.239032 -330.43635 0 Loop time of 0.078619 on 1 procs for 17 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.435469204 -330.436346186 -330.436346186 Force two-norm initial, final = 0.280758 0.0584285 Force max component initial, final = 0.22538 0.0321011 Final line search alpha, max atom move = 2.48082e-06 7.96371e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046737 | 0.046737 | 0.046737 | 0.0 | 59.45 Neigh | 0.0272 | 0.0272 | 0.0272 | 0.0 | 34.60 Comm | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.05 Other | | 0.003181 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18887 -330.40991 -330.40991 51.105562 -87.400059 86.050179 154.66657 -330.40991 0 18891 -330.40996 -330.40996 57.094268 46.793353 49.266668 75.222783 -330.40996 0 Loop time of 0.0475202 on 1 procs for 4 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.409913909 -330.409964266 -330.409964266 Force two-norm initial, final = 0.255492 0.144783 Force max component initial, final = 0.191731 0.0932402 Final line search alpha, max atom move = 4.65177e-07 4.33732e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018726 | 0.018726 | 0.018726 | 0.0 | 39.41 Neigh | 0.013886 | 0.013886 | 0.013886 | 0.0 | 29.22 Comm | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.06 Other | | 0.01418 | | | 29.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18891 -330.36716 -330.36716 157.46962 -80.260904 166.81414 385.85561 -330.36716 0 18900 -330.36925 -330.36925 42.686751 62.557682 20.920035 44.582537 -330.36925 0 18907 -330.36964 -330.36964 61.391988 50.853597 122.34825 10.974114 -330.36964 0 Loop time of 0.0843232 on 1 procs for 16 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.367160983 -330.369643924 -330.369643924 Force two-norm initial, final = 0.561979 0.17106 Force max component initial, final = 0.478319 0.151679 Final line search alpha, max atom move = 2.51498e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058945 | 0.058945 | 0.058945 | 0.0 | 69.90 Neigh | 0.020323 | 0.020323 | 0.020323 | 0.0 | 24.10 Comm | 0.0015574 | 0.0015574 | 0.0015574 | 0.0 | 1.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Other | | 0.003438 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 18907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18907 -330.31836 -330.31836 193.89305 -61.257224 229.73589 413.20047 -330.31836 0 18933 -330.32061 -330.32061 27.206194 4.6990769 4.3601695 72.559336 -330.32061 0 Loop time of 0.106949 on 1 procs for 26 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.31836188 -330.320612301 -330.320612301 Force two-norm initial, final = 0.612011 0.0968425 Force max component initial, final = 0.512275 0.0899546 Final line search alpha, max atom move = 7.92829e-07 7.13186e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091644 | 0.091644 | 0.091644 | 0.0 | 85.69 Neigh | 0.0096662 | 0.0096662 | 0.0096662 | 0.0 | 9.04 Comm | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.04 Other | | 0.00376 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 18933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18933 -330.26708 -330.26708 181.48313 -76.482653 95.562543 525.36949 -330.26708 0 18964 -330.26897 -330.26897 11.322988 -6.0713923 0.86628847 39.174068 -330.26897 0 Loop time of 0.137904 on 1 procs for 31 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.267079759 -330.268965347 -330.268965347 Force two-norm initial, final = 0.686214 0.0519593 Force max component initial, final = 0.651463 0.0485677 Final line search alpha, max atom move = 3.38382e-06 1.64344e-07 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10494 | 0.10494 | 0.10494 | 0.0 | 76.10 Neigh | 0.026235 | 0.026235 | 0.026235 | 0.0 | 19.02 Comm | 0.0022287 | 0.0022287 | 0.0022287 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Other | | 0.004444 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 29 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18964 -330.21756 -330.21756 170.97416 -66.778603 73.760264 505.94083 -330.21756 0 18989 -330.21952 -330.21952 31.091451 20.039745 25.309785 47.924822 -330.21952 0 Loop time of 0.100469 on 1 procs for 25 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.217558803 -330.219523297 -330.219523297 Force two-norm initial, final = 0.657548 0.0854685 Force max component initial, final = 0.627496 0.0594279 Final line search alpha, max atom move = 1.64425e-06 9.77143e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05015 | 0.05015 | 0.05015 | 0.0 | 49.92 Neigh | 0.044119 | 0.044119 | 0.044119 | 0.0 | 43.91 Comm | 0.0020134 | 0.0020134 | 0.0020134 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.06 Other | | 0.004128 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 26 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 : 18989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18989 -330.17393 -330.17393 178.0413 -32.492823 79.462922 487.15379 -330.17393 0 19000 -330.17573 -330.17573 -25.777852 -105.98436 138.03126 -109.38046 -330.17573 0 19008 -330.17592 -330.17592 40.499741 23.752287 57.301156 40.445779 -330.17592 0 Loop time of 0.0858371 on 1 procs for 19 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.173931218 -330.175915684 -330.175915684 Force two-norm initial, final = 0.635638 0.0981937 Force max component initial, final = 0.604299 0.071097 Final line search alpha, max atom move = 8.14374e-07 5.78995e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045274 | 0.045274 | 0.045274 | 0.0 | 52.74 Neigh | 0.035823 | 0.035823 | 0.035823 | 0.0 | 41.73 Comm | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 1.69 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.05 Other | | 0.003217 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 16 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 : 19008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19008 -330.13826 -330.13826 164.32085 -24.294233 93.931354 423.32541 -330.13826 0 19031 -330.14026 -330.14026 14.344257 -0.64730802 -6.3597985 50.039879 -330.14026 0 Loop time of 0.110043 on 1 procs for 23 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.13825555 -330.140256197 -330.140256197 Force two-norm initial, final = 0.552891 0.0759188 Force max component initial, final = 0.525212 0.0620796 Final line search alpha, max atom move = 1.2819e-06 7.95797e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08303 | 0.08303 | 0.08303 | 0.0 | 75.45 Neigh | 0.0091817 | 0.0091817 | 0.0091817 | 0.0 | 8.34 Comm | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.04 Other | | 0.01607 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 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 : 19031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19031 -330.11276 -330.11276 106.60322 -37.659701 14.503326 342.96604 -330.11276 0 19084 -330.11424 -330.11424 17.954192 21.878701 18.825267 13.158608 -330.11424 0 Loop time of 0.131912 on 1 procs for 53 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.112757172 -330.114237368 -330.114237368 Force two-norm initial, final = 0.436701 0.0456742 Force max component initial, final = 0.425593 0.0271549 Final line search alpha, max atom move = 2.90365e-06 7.88484e-08 Iterations, force evaluations = 53 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067188 | 0.067188 | 0.067188 | 0.0 | 50.93 Neigh | 0.050068 | 0.050068 | 0.050068 | 0.0 | 37.96 Comm | 0.0045388 | 0.0045388 | 0.0045388 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.07 Other | | 0.01003 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 64 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 : 19084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19084 -330.09743 -330.09743 77.64504 -0.42470831 28.988361 204.37147 -330.09743 0 19097 -330.09775 -330.09775 2.5648463 5.1156584 -6.9717048 9.5505854 -330.09775 0 Loop time of 0.036298 on 1 procs for 13 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.097434555 -330.097750999 -330.097750999 Force two-norm initial, final = 0.265866 0.0310537 Force max component initial, final = 0.253638 0.0118524 Final line search alpha, max atom move = 6.43861e-06 7.6313e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022555 | 0.022555 | 0.022555 | 0.0 | 62.14 Neigh | 0.010324 | 0.010324 | 0.010324 | 0.0 | 28.44 Comm | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002139 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 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 : 19097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19097 -330.09212 -330.09212 31.894528 1.9671259 -2.0623796 95.778837 -330.09212 0 19098 -330.09212 -330.09212 31.894528 1.9671259 -2.0623796 95.778837 -330.09212 0 Loop time of 0.0147829 on 1 procs for 1 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.092116746 -330.092116746 -330.092116746 Force two-norm initial, final = 0.121421 0.121421 Force max component initial, final = 0.118879 0.118879 Final line search alpha, max atom move = 6.41777e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012478 | 0.012478 | 0.012478 | 0.0 | 84.41 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 4.87 Comm | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001136 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19098 -330.09781 -330.09781 30.51507 19.392481 -0.83844196 72.991171 -330.09781 0 19100 -330.09781 -330.09781 -3.1409395 -9.8754433 -25.055651 25.508275 -330.09781 0 Loop time of 0.018883 on 1 procs for 2 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.097808966 -330.097809282 -330.097809282 Force two-norm initial, final = 0.0968505 0.0520496 Force max component initial, final = 0.0905955 0.0316607 Final line search alpha, max atom move = 2.40974e-06 7.62939e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015546 | 0.015546 | 0.015546 | 0.0 | 82.33 Neigh | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 7.65 Comm | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001326 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19100 -330.11425 -330.11425 -35.949572 24.462828 -28.064453 -104.24709 -330.11425 0 19114 -330.11441 -330.11441 49.74675 54.82042 60.225257 34.194573 -330.11441 0 Loop time of 0.0936649 on 1 procs for 14 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.114246887 -330.114407384 -330.114407384 Force two-norm initial, final = 0.148132 0.110506 Force max component initial, final = 0.129394 0.0747491 Final line search alpha, max atom move = 8.18261e-07 6.11643e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070641 | 0.070641 | 0.070641 | 0.0 | 75.42 Neigh | 0.0061867 | 0.0061867 | 0.0061867 | 0.0 | 6.61 Comm | 0.013625 | 0.013625 | 0.013625 | 0.0 | 14.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.003177 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19114 -330.14021 -330.14021 -14.586112 99.913154 49.2034 -192.87489 -330.14021 0 19124 -330.1407 -330.1407 25.744354 17.259878 37.169826 22.803359 -330.1407 0 Loop time of 0.0318 on 1 procs for 10 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.140206435 -330.14070415 -330.14070415 Force two-norm initial, final = 0.29006 0.0645736 Force max component initial, final = 0.239379 0.0461275 Final line search alpha, max atom move = 2.71009e-06 1.2501e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022962 | 0.022962 | 0.022962 | 0.0 | 72.21 Neigh | 0.0053313 | 0.0053313 | 0.0053313 | 0.0 | 16.77 Comm | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.00234 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19124 -330.17431 -330.17431 -68.463936 67.111755 13.666318 -286.16988 -330.17431 0 19131 -330.17534 -330.17534 13.763767 11.10429 12.668627 17.518385 -330.17534 0 Loop time of 0.0238431 on 1 procs for 7 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.174307375 -330.17533549 -330.17533549 Force two-norm initial, final = 0.382646 0.0558975 Force max component initial, final = 0.355146 0.0217437 Final line search alpha, max atom move = 3.75778e-06 8.17078e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017805 | 0.017805 | 0.017805 | 0.0 | 74.68 Neigh | 0.0036833 | 0.0036833 | 0.0036833 | 0.0 | 15.45 Comm | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001534 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 10 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 : 19131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19131 -330.21525 -330.21525 -105.92359 60.953488 -26.090019 -352.63425 -330.21525 0 19153 -330.21752 -330.21752 28.863506 -18.912255 59.537414 45.96536 -330.21752 0 Loop time of 0.053231 on 1 procs for 22 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.215250216 -330.217524838 -330.217524838 Force two-norm initial, final = 0.46483 0.104804 Force max component initial, final = 0.437583 0.0738698 Final line search alpha, max atom move = 1.13804e-06 8.40671e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037185 | 0.037185 | 0.037185 | 0.0 | 69.86 Neigh | 0.0099323 | 0.0099323 | 0.0099323 | 0.0 | 18.66 Comm | 0.001868 | 0.001868 | 0.001868 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.10 Other | | 0.004194 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19153 -330.26327 -330.26327 -111.53836 31.722211 2.6500847 -368.98739 -330.26327 0 19180 -330.26516 -330.26516 47.640418 52.421932 62.146536 28.352786 -330.26516 0 Loop time of 0.0529358 on 1 procs for 27 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.263274444 -330.265160665 -330.265160665 Force two-norm initial, final = 0.477127 0.112546 Force max component initial, final = 0.457798 0.077088 Final line search alpha, max atom move = 6.75745e-07 5.20918e-08 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035777 | 0.035777 | 0.035777 | 0.0 | 67.58 Neigh | 0.011432 | 0.011432 | 0.011432 | 0.0 | 21.60 Comm | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003664 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19180 -330.31335 -330.31335 -99.550875 110.49725 -11.308788 -397.84108 -330.31335 0 19200 -330.31533 -330.31533 12.103784 1.1161198 -25.785171 60.980403 -330.31533 0 19205 -330.31552 -330.31552 47.421396 2.3665272 50.741583 89.156076 -330.31552 0 Loop time of 0.0548449 on 1 procs for 25 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.313352171 -330.315520229 -330.315520229 Force two-norm initial, final = 0.535345 0.130542 Force max component initial, final = 0.493508 0.110618 Final line search alpha, max atom move = 3.95639e-07 4.37646e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036531 | 0.036531 | 0.036531 | 0.0 | 66.61 Neigh | 0.012441 | 0.012441 | 0.012441 | 0.0 | 22.68 Comm | 0.002043 | 0.002043 | 0.002043 | 0.0 | 3.73 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.10 Other | | 0.003761 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19205 -330.36247 -330.36247 -90.328004 81.15916 -37.794176 -314.34899 -330.36247 0 19222 -330.36422 -330.36422 40.878715 33.708227 55.348666 33.579252 -330.36422 0 Loop time of 0.0365028 on 1 procs for 17 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.362465464 -330.364223492 -330.364223492 Force two-norm initial, final = 0.428173 0.102605 Force max component initial, final = 0.389873 0.0686401 Final line search alpha, max atom move = 9.21754e-07 6.32693e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026179 | 0.026179 | 0.026179 | 0.0 | 71.72 Neigh | 0.0063026 | 0.0063026 | 0.0063026 | 0.0 | 17.27 Comm | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.002658 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19222 -330.40478 -330.40478 -75.347686 129.413 -44.119392 -311.33667 -330.40478 0 19273 -330.4075 -330.4075 19.004568 28.794614 29.724961 -1.5058715 -330.4075 0 Loop time of 0.078172 on 1 procs for 51 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.404783725 -330.407497346 -330.407497346 Force two-norm initial, final = 0.434204 0.0550292 Force max component initial, final = 0.38608 0.0368601 Final line search alpha, max atom move = 2.08199e-06 7.67423e-08 Iterations, force evaluations = 51 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051291 | 0.051291 | 0.051291 | 0.0 | 65.61 Neigh | 0.018325 | 0.018325 | 0.018325 | 0.0 | 23.44 Comm | 0.0029528 | 0.0029528 | 0.0029528 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.09 Other | | 0.005535 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19273 -330.43611 -330.43611 -67.293762 121.61434 -71.568572 -251.92705 -330.43611 0 19278 -330.43617 -330.43617 76.256855 128.98918 58.450835 41.330554 -330.43617 0 Loop time of 0.0246761 on 1 procs for 5 steps with 116 atoms 113.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436111423 -330.436169391 -330.436169391 Force two-norm initial, final = 0.368423 0.202324 Force max component initial, final = 0.312375 0.159898 Final line search alpha, max atom move = 2.38571e-07 3.8147e-08 Iterations, force evaluations = 5 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021087 | 0.021087 | 0.021087 | 0.0 | 85.45 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 2.95 Comm | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.002103 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19278 -330.44705 -330.44705 38.509656 206.93355 -24.372152 -67.032426 -330.44705 0 19286 -330.448 -330.448 19.399779 -2.7618886 48.239759 12.721465 -330.448 0 Loop time of 0.0264931 on 1 procs for 8 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.447054233 -330.448000031 -330.448000031 Force two-norm initial, final = 0.296401 0.0773977 Force max component initial, final = 0.25655 0.0598167 Final line search alpha, max atom move = 9.86085e-07 5.89843e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019354 | 0.019354 | 0.019354 | 0.0 | 73.05 Neigh | 0.0042219 | 0.0042219 | 0.0042219 | 0.0 | 15.94 Comm | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.12 Other | | 0.00197 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 19286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19286 -330.43883 -330.43883 43.064267 67.85783 -7.6624891 68.99746 -330.43883 0 19293 -330.43903 -330.43903 102.35585 166.00189 71.626752 69.438909 -330.43903 0 Loop time of 0.027746 on 1 procs for 7 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438828996 -330.43903104 -330.43903104 Force two-norm initial, final = 0.128845 0.242546 Force max component initial, final = 0.0855418 0.205808 Final line search alpha, max atom move = 1.70501e-07 3.50906e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022944 | 0.022944 | 0.022944 | 0.0 | 82.69 Neigh | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 7.91 Comm | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.001871 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 19293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19293 -330.40855 -330.40855 190.4288 219.39604 49.533811 302.35654 -330.40855 0 19300 -330.40895 -330.40895 -51.922806 -63.82139 -38.284528 -53.6625 -330.40895 0 19307 -330.40904 -330.40904 34.926528 66.665851 19.819465 18.294267 -330.40904 0 Loop time of 0.0679519 on 1 procs for 14 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.408551283 -330.409037673 -330.409037673 Force two-norm initial, final = 0.473418 0.0934714 Force max component initial, final = 0.374835 0.0826546 Final line search alpha, max atom move = 7.22599e-07 5.97261e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056975 | 0.056975 | 0.056975 | 0.0 | 83.85 Neigh | 0.0069852 | 0.0069852 | 0.0069852 | 0.0 | 10.28 Comm | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 1.86 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.04 Other | | 0.002673 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 19307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19307 -330.35867 -330.35867 172.19547 79.875951 25.115662 411.59479 -330.35867 0 19314 -330.36026 -330.36026 36.106866 30.83005 30.611952 46.878595 -330.36026 0 Loop time of 0.0545001 on 1 procs for 7 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.358671167 -330.360258776 -330.360258776 Force two-norm initial, final = 0.546335 0.0945648 Force max component initial, final = 0.510339 0.0581181 Final line search alpha, max atom move = 1.31274e-06 7.62939e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033715 | 0.033715 | 0.033715 | 0.0 | 61.86 Neigh | 0.017897 | 0.017897 | 0.017897 | 0.0 | 32.84 Comm | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.001871 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 12 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 : 19314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19314 -330.29449 -330.29449 199.48636 -13.86396 52.541293 559.78175 -330.29449 0 19332 -330.29806 -330.29806 147.86246 138.36564 200.38588 104.83585 -330.29806 0 Loop time of 0.09252 on 1 procs for 18 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.294492327 -330.29806228 -330.29806228 Force two-norm initial, final = 0.72387 0.330947 Force max component initial, final = 0.69418 0.248542 Final line search alpha, max atom move = 1.0066e-07 2.50182e-08 Iterations, force evaluations = 18 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081734 | 0.081734 | 0.081734 | 0.0 | 88.34 Neigh | 0.0056148 | 0.0056148 | 0.0056148 | 0.0 | 6.07 Comm | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.07 Other | | 0.003608 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 15 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 : 19332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19332 -330.22319 -330.22319 322.37354 44.390027 230.3293 692.40129 -330.22319 0 19355 -330.22722 -330.22722 21.669391 3.0581825 42.002381 19.947609 -330.22722 0 Loop time of 0.105542 on 1 procs for 23 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.223194434 -330.227216433 -330.227216433 Force two-norm initial, final = 0.93015 0.0732856 Force max component initial, final = 0.858709 0.0521035 Final line search alpha, max atom move = 2.00859e-06 1.04655e-07 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091249 | 0.091249 | 0.091249 | 0.0 | 86.46 Neigh | 0.0090847 | 0.0090847 | 0.0090847 | 0.0 | 8.61 Comm | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Other | | 0.003429 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19355 -330.1489 -330.1489 207.00831 -103.94913 75.362789 649.61127 -330.1489 0 19383 -330.15424 -330.15424 24.078905 19.161685 17.709042 35.365987 -330.15424 0 Loop time of 0.118786 on 1 procs for 28 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.148898704 -330.154240411 -330.154240411 Force two-norm initial, final = 0.85039 0.0718218 Force max component initial, final = 0.805906 0.0438657 Final line search alpha, max atom move = 1.50764e-06 6.61335e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098595 | 0.098595 | 0.098595 | 0.0 | 83.00 Neigh | 0.013171 | 0.013171 | 0.013171 | 0.0 | 11.09 Comm | 0.0022616 | 0.0022616 | 0.0022616 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.04 Other | | 0.004714 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19383 -330.12471 -330.12471 111.99855 44.426783 -24.676481 316.24536 -330.12471 0 19400 -330.12571 -330.12571 -168.59051 -79.280264 -208.82341 -217.66787 -330.12571 0 19425 -330.12667 -330.12667 4.7691936 2.2807381 9.3857925 2.6410503 -330.12667 0 Loop time of 0.15869 on 1 procs for 42 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.124711177 -330.126670732 -330.126670732 Force two-norm initial, final = 0.405386 0.0261304 Force max component initial, final = 0.392425 0.0116491 Final line search alpha, max atom move = 1.30986e-05 1.52588e-07 Iterations, force evaluations = 42 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10051 | 0.10051 | 0.10051 | 0.0 | 63.34 Neigh | 0.049224 | 0.049224 | 0.049224 | 0.0 | 31.02 Comm | 0.0031829 | 0.0031829 | 0.0031829 | 0.0 | 2.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Other | | 0.005685 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 40 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 : 19425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19425 -330.05113 -330.05113 213.23315 -66.991462 41.986468 664.70444 -330.05113 0 19439 -330.05444 -330.05444 30.843039 53.384055 -8.9675401 48.112604 -330.05444 0 Loop time of 0.0729949 on 1 procs for 14 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.051130521 -330.054440143 -330.054440143 Force two-norm initial, final = 0.85781 0.10084 Force max component initial, final = 0.824937 0.0662846 Final line search alpha, max atom move = 1.11851e-06 7.41401e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037774 | 0.037774 | 0.037774 | 0.0 | 51.75 Neigh | 0.019688 | 0.019688 | 0.019688 | 0.0 | 26.97 Comm | 0.01344 | 0.01344 | 0.01344 | 0.0 | 18.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Other | | 0.002072 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 20 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 : 19439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19439 -329.98621 -329.98621 242.31084 14.351799 27.52056 685.06015 -329.98621 0 19483 -329.9928 -329.9928 36.888426 52.295225 40.115795 18.254258 -329.9928 0 Loop time of 0.148056 on 1 procs for 44 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.986207193 -329.992797943 -329.992797943 Force two-norm initial, final = 0.8841 0.0889508 Force max component initial, final = 0.850401 0.0649428 Final line search alpha, max atom move = 1.04489e-06 6.78583e-08 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09647 | 0.09647 | 0.09647 | 0.0 | 65.16 Neigh | 0.043692 | 0.043692 | 0.043692 | 0.0 | 29.51 Comm | 0.0028403 | 0.0028403 | 0.0028403 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Other | | 0.004988 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 46 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 : 19483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19483 -329.93798 -329.93798 227.27798 29.219171 78.637864 573.9769 -329.93798 0 19500 -329.94085 -329.94085 -6.243367 195.2209 21.200257 -235.15126 -329.94085 0 19548 -329.94318 -329.94318 21.066543 42.348052 -7.1729434 28.024519 -329.94318 0 Loop time of 0.199657 on 1 procs for 65 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.937980263 -329.943178795 -329.943178795 Force two-norm initial, final = 0.743871 0.0659017 Force max component initial, final = 0.712716 0.0526044 Final line search alpha, max atom move = 2.21877e-06 1.16717e-07 Iterations, force evaluations = 65 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12523 | 0.12523 | 0.12523 | 0.0 | 62.72 Neigh | 0.052441 | 0.052441 | 0.052441 | 0.0 | 26.27 Comm | 0.015935 | 0.015935 | 0.015935 | 0.0 | 7.98 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.03 Other | | 0.005969 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19548 -329.90138 -329.90138 180.06775 22.151444 31.248259 486.80354 -329.90138 0 19563 -329.90304 -329.90304 33.482785 39.415999 12.843568 48.188788 -329.90304 0 Loop time of 0.104132 on 1 procs for 15 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.901380617 -329.903037723 -329.903037723 Force two-norm initial, final = 0.623671 0.091438 Force max component initial, final = 0.604645 0.0598463 Final line search alpha, max atom move = 1.09706e-06 6.56551e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072584 | 0.072584 | 0.072584 | 0.0 | 69.70 Neigh | 0.02677 | 0.02677 | 0.02677 | 0.0 | 25.71 Comm | 0.0016396 | 0.0016396 | 0.0016396 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.04 Other | | 0.003101 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 24 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 : 19563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19563 -329.87185 -329.87185 162.68041 25.597671 47.887768 414.55578 -329.87185 0 19600 -329.87469 -329.87469 136.17545 260.22271 77.402583 70.901046 -329.87469 0 19609 -329.87483 -329.87483 83.881862 49.506396 87.876397 114.26279 -329.87483 0 Loop time of 0.168303 on 1 procs for 46 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.871847213 -329.874833259 -329.874833259 Force two-norm initial, final = 0.540584 0.190922 Force max component initial, final = 0.515008 0.141942 Final line search alpha, max atom move = 1.94e-07 2.75369e-08 Iterations, force evaluations = 46 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10825 | 0.10825 | 0.10825 | 0.0 | 64.32 Neigh | 0.03893 | 0.03893 | 0.03893 | 0.0 | 23.13 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 9.29 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.04 Other | | 0.005406 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 60 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 : 19609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19609 -329.85515 -329.85515 176.67981 47.544105 115.44003 367.05528 -329.85515 0 19649 -329.85741 -329.85741 23.917878 18.441233 36.846567 16.465832 -329.85741 0 Loop time of 0.094559 on 1 procs for 40 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.85514848 -329.857410193 -329.857410193 Force two-norm initial, final = 0.489528 0.0614513 Force max component initial, final = 0.456064 0.0457898 Final line search alpha, max atom move = 1.78709e-06 8.18306e-08 Iterations, force evaluations = 40 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051861 | 0.051861 | 0.051861 | 0.0 | 54.85 Neigh | 0.033762 | 0.033762 | 0.033762 | 0.0 | 35.70 Comm | 0.0030875 | 0.0030875 | 0.0030875 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.07 Other | | 0.005782 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19649 -329.84813 -329.84813 74.215319 23.566313 52.286042 146.7936 -329.84813 0 19650 -329.84813 -329.84813 74.215319 23.566313 52.286042 146.7936 -329.84813 0 Loop time of 0.019783 on 1 procs for 1 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.848129803 -329.848129803 -329.848129803 Force two-norm initial, final = 0.201164 0.201164 Force max component initial, final = 0.182428 0.182428 Final line search alpha, max atom move = 2.09107e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016316 | 0.016316 | 0.016316 | 0.0 | 82.47 Neigh | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 5.66 Comm | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001741 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 19650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19650 -329.84768 -329.84768 78.703306 28.698544 52.604784 154.80659 -329.84768 0 19678 -329.84768 -329.84768 77.568759 27.768513 51.591981 153.34578 -329.84768 0 Loop time of 0.106219 on 1 procs for 28 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.847676678 -329.847676846 -329.847676846 Force two-norm initial, final = 0.212118 0.209893 Force max component initial, final = 0.192386 0.190571 Final line search alpha, max atom move = 2.00172e-07 3.8147e-08 Iterations, force evaluations = 28 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069022 | 0.069022 | 0.069022 | 0.0 | 64.98 Neigh | 0.025384 | 0.025384 | 0.025384 | 0.0 | 23.90 Comm | 0.0039995 | 0.0039995 | 0.0039995 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.08 Other | | 0.007732 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 19678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19678 -329.85603 -329.85603 35.311638 31.636063 36.255475 38.043374 -329.85603 0 19679 -329.85603 -329.85603 35.311638 31.636063 36.255475 38.043374 -329.85603 0 Loop time of 0.01688 on 1 procs for 1 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.85602694 -329.85602694 -329.85602694 Force two-norm initial, final = 0.0814268 0.0814268 Force max component initial, final = 0.0472785 0.0472785 Final line search alpha, max atom move = 1.61371e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013869 | 0.013869 | 0.013869 | 0.0 | 82.16 Neigh | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 6.76 Comm | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001315 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 19679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19679 -329.87281 -329.87281 -46.499644 38.703787 8.137618 -186.34034 -329.87281 0 19700 -329.87348 -329.87348 -2.970306 -11.923889 -7.8339755 10.846946 -329.87348 0 19707 -329.87362 -329.87362 25.288726 2.6248253 -10.172468 83.41382 -329.87362 0 Loop time of 0.0643342 on 1 procs for 28 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.872807196 -329.873617219 -329.873617219 Force two-norm initial, final = 0.246093 0.108039 Force max component initial, final = 0.231575 0.103674 Final line search alpha, max atom move = 8.20135e-07 8.50263e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040481 | 0.040481 | 0.040481 | 0.0 | 62.92 Neigh | 0.01704 | 0.01704 | 0.01704 | 0.0 | 26.49 Comm | 0.0025227 | 0.0025227 | 0.0025227 | 0.0 | 3.92 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.07 Other | | 0.004228 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 35 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 : 19707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19707 -329.89942 -329.89942 -88.797867 18.252748 -46.970668 -237.67568 -329.89942 0 19732 -329.9005 -329.9005 58.799014 28.571609 77.622617 70.202817 -329.9005 0 Loop time of 0.049268 on 1 procs for 25 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.899421317 -329.900503764 -329.900503764 Force two-norm initial, final = 0.322345 0.135609 Force max component initial, final = 0.295341 0.0964441 Final line search alpha, max atom move = 3.19752e-07 3.08382e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037356 | 0.037356 | 0.037356 | 0.0 | 75.82 Neigh | 0.0067301 | 0.0067301 | 0.0067301 | 0.0 | 13.66 Comm | 0.001581 | 0.001581 | 0.001581 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003556 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 19732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19732 -329.93551 -329.93551 -83.689164 48.83058 36.233049 -336.13112 -329.93551 0 19751 -329.9372 -329.9372 57.678352 -7.0250714 101.05822 79.001904 -329.9372 0 Loop time of 0.0438719 on 1 procs for 19 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.935511324 -329.937199021 -329.937199021 Force two-norm initial, final = 0.444477 0.16156 Force max component initial, final = 0.417601 0.12553 Final line search alpha, max atom move = 2.93707e-07 3.68691e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03118 | 0.03118 | 0.03118 | 0.0 | 71.07 Neigh | 0.0081155 | 0.0081155 | 0.0081155 | 0.0 | 18.50 Comm | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.07 Other | | 0.003029 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19751 -329.98144 -329.98144 -112.09395 9.0430924 58.716217 -404.04116 -329.98144 0 19760 -329.98336 -329.98336 60.744732 72.48803 76.686165 33.06 -329.98336 0 Loop time of 0.0344181 on 1 procs for 9 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.98143507 -329.983356978 -329.983356978 Force two-norm initial, final = 0.53061 0.153101 Force max component initial, final = 0.501868 0.0952246 Final line search alpha, max atom move = 3.33932e-07 3.17986e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02308 | 0.02308 | 0.02308 | 0.0 | 67.06 Neigh | 0.0077379 | 0.0077379 | 0.0077379 | 0.0 | 22.48 Comm | 0.001219 | 0.001219 | 0.001219 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.07 Other | | 0.002357 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19760 -330.03559 -330.03559 -130.14071 83.206064 36.063283 -509.69147 -330.03559 0 19777 -330.04042 -330.04042 41.878546 49.23222 66.427104 9.9763151 -330.04042 0 Loop time of 0.0428281 on 1 procs for 17 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.035592489 -330.040419993 -330.040419993 Force two-norm initial, final = 0.671161 0.127672 Force max component initial, final = 0.63295 0.0824688 Final line search alpha, max atom move = 6.04607e-07 4.98613e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030884 | 0.030884 | 0.030884 | 0.0 | 72.11 Neigh | 0.0074363 | 0.0074363 | 0.0074363 | 0.0 | 17.36 Comm | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.003003 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 19777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19777 -330.09984 -330.09984 -156.19552 74.296414 29.389807 -572.27279 -330.09984 0 19800 -330.10763 -330.10763 -213.97355 -339.99342 -124.14735 -177.77988 -330.10763 0 19826 -330.11017 -330.11017 11.3028 25.432853 -12.427158 20.902703 -330.11017 0 Loop time of 0.174616 on 1 procs for 49 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.099836158 -330.11017231 -330.11017231 Force two-norm initial, final = 0.757751 0.0633465 Force max component initial, final = 0.710488 0.0315618 Final line search alpha, max atom move = 2.41729e-06 7.62939e-08 Iterations, force evaluations = 49 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09936 | 0.09936 | 0.09936 | 0.0 | 56.90 Neigh | 0.065444 | 0.065444 | 0.065444 | 0.0 | 37.48 Comm | 0.0033503 | 0.0033503 | 0.0033503 | 0.0 | 1.92 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.04 Other | | 0.006364 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 19826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19826 -330.17841 -330.17841 -186.44879 89.035009 -44.17382 -604.20756 -330.17841 0 19858 -330.1827 -330.1827 23.003267 15.077786 19.538569 34.393444 -330.1827 0 Loop time of 0.119291 on 1 procs for 32 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.178413735 -330.182699887 -330.182699887 Force two-norm initial, final = 0.785714 0.0620214 Force max component initial, final = 0.749913 0.0426972 Final line search alpha, max atom move = 1.65651e-06 7.07285e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073344 | 0.073344 | 0.073344 | 0.0 | 61.48 Neigh | 0.039994 | 0.039994 | 0.039994 | 0.0 | 33.53 Comm | 0.00208 | 0.00208 | 0.00208 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.04 Other | | 0.003828 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 19858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19858 -330.25052 -330.25052 -167.03917 81.617174 -5.6280274 -577.10667 -330.25052 0 19874 -330.25481 -330.25481 23.209347 76.05606 32.89245 -39.320469 -330.25481 0 Loop time of 0.0714159 on 1 procs for 16 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.250517411 -330.254810851 -330.254810851 Force two-norm initial, final = 0.75236 0.132351 Force max component initial, final = 0.716079 0.0943314 Final line search alpha, max atom move = 3.56741e-07 3.36519e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062163 | 0.062163 | 0.062163 | 0.0 | 87.04 Neigh | 0.0056436 | 0.0056436 | 0.0056436 | 0.0 | 7.90 Comm | 0.001138 | 0.001138 | 0.001138 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.06 Other | | 0.002429 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 19874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19874 -330.31799 -330.31799 -165.90491 104.94525 15.805787 -618.46578 -330.31799 0 19900 -330.32317 -330.32317 144.36708 2.6195756 249.491 180.99068 -330.32317 0 19935 -330.32664 -330.32664 28.145625 74.226003 53.760429 -43.549558 -330.32664 0 Loop time of 0.206675 on 1 procs for 61 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.317988755 -330.326635131 -330.326635131 Force two-norm initial, final = 0.79944 0.128999 Force max component initial, final = 0.767207 0.0920318 Final line search alpha, max atom move = 4.14498e-07 3.8147e-08 Iterations, force evaluations = 61 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12747 | 0.12747 | 0.12747 | 0.0 | 61.68 Neigh | 0.040095 | 0.040095 | 0.040095 | 0.0 | 19.40 Comm | 0.032046 | 0.032046 | 0.032046 | 0.0 | 15.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.04 Other | | 0.006951 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 54 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 : 19935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19935 -330.38153 -330.38153 -157.12194 43.395819 50.845523 -565.60717 -330.38153 0 19972 -330.38532 -330.38532 48.231365 17.562233 108.27173 18.860136 -330.38532 0 Loop time of 0.124205 on 1 procs for 37 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.381530395 -330.385316687 -330.385316687 Force two-norm initial, final = 0.728214 0.148601 Force max component initial, final = 0.701455 0.134246 Final line search alpha, max atom move = 2.84158e-07 3.8147e-08 Iterations, force evaluations = 37 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095069 | 0.095069 | 0.095069 | 0.0 | 76.54 Neigh | 0.022159 | 0.022159 | 0.022159 | 0.0 | 17.84 Comm | 0.0021398 | 0.0021398 | 0.0021398 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.05 Other | | 0.004777 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19972 -330.42653 -330.42653 -111.8892 -68.072825 129.55315 -397.14792 -330.42653 0 20000 -330.4293 -330.4293 149.84425 80.295767 174.04449 195.19248 -330.4293 0 20036 -330.4315 -330.4315 15.47128 52.06663 5.6738859 -11.326676 -330.4315 0 Loop time of 0.237513 on 1 procs for 64 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426531804 -330.431503842 -330.431503842 Force two-norm initial, final = 0.544666 0.0723313 Force max component initial, final = 0.492416 0.0645468 Final line search alpha, max atom move = 2.36399e-06 1.52588e-07 Iterations, force evaluations = 64 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13279 | 0.13279 | 0.13279 | 0.0 | 55.91 Neigh | 0.076172 | 0.076172 | 0.076172 | 0.0 | 32.07 Comm | 0.0043762 | 0.0043762 | 0.0043762 | 0.0 | 1.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.04 Other | | 0.02405 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 20036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20036 -330.45473 -330.45473 -93.69664 -66.098077 62.835376 -277.82722 -330.45473 0 20054 -330.45546 -330.45546 29.907707 41.360652 19.677362 28.685106 -330.45546 0 Loop time of 0.078676 on 1 procs for 18 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.454733191 -330.455463911 -330.455463911 Force two-norm initial, final = 0.374458 0.0733566 Force max component initial, final = 0.344415 0.0512682 Final line search alpha, max atom move = 1.94829e-06 9.98853e-08 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052598 | 0.052598 | 0.052598 | 0.0 | 66.85 Neigh | 0.022389 | 0.022389 | 0.022389 | 0.0 | 28.46 Comm | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Other | | 0.002462 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20054 -330.45728 -330.45728 -8.9182214 -89.114725 114.45435 -52.094291 -330.45728 0 20056 -330.4573 -330.4573 27.427151 19.509708 21.493591 41.278153 -330.4573 0 Loop time of 0.0498581 on 1 procs for 2 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.457275889 -330.457303098 -330.457303098 Force two-norm initial, final = 0.193016 0.0683337 Force max component initial, final = 0.141867 0.0511664 Final line search alpha, max atom move = 1.52905e-06 7.8236e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046118 | 0.046118 | 0.046118 | 0.0 | 92.50 Neigh | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 2.36 Comm | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.05 Other | | 0.001884 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20056 -330.43852 -330.43852 55.656046 -115.26745 142.25261 139.98298 -330.43852 0 20060 -330.43858 -330.43858 31.024531 38.208498 31.176954 23.688141 -330.43858 0 Loop time of 0.036078 on 1 procs for 4 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438523852 -330.43858269 -330.43858269 Force two-norm initial, final = 0.29142 0.0884258 Force max component initial, final = 0.176317 0.0473699 Final line search alpha, max atom move = 9.01986e-07 4.2727e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031937 | 0.031937 | 0.031937 | 0.0 | 88.52 Neigh | 0.0019462 | 0.0019462 | 0.0019462 | 0.0 | 5.39 Comm | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Other | | 0.001508 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20060 -330.40251 -330.40251 114.42328 -99.256763 163.98995 278.53666 -330.40251 0 20069 -330.40385 -330.40385 -20.250825 9.8289588 -43.404135 -27.177297 -330.40385 0 Loop time of 0.0608349 on 1 procs for 9 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.40251305 -330.403845626 -330.403845626 Force two-norm initial, final = 0.44565 0.0755605 Force max component initial, final = 0.345244 0.0537966 Final line search alpha, max atom move = 1.41819e-06 7.62939e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040056 | 0.040056 | 0.040056 | 0.0 | 65.84 Neigh | 0.0171 | 0.0171 | 0.0171 | 0.0 | 28.11 Comm | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.002548 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 20069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20069 -330.35697 -330.35697 104.89067 -109.67574 83.271016 341.07672 -330.35697 0 20100 -330.35923 -330.35923 -82.464923 -77.566845 -109.81677 -60.011153 -330.35923 0 20116 -330.35942 -330.35942 5.1580992 6.7175884 -0.20531094 8.96202 -330.35942 0 Loop time of 0.158397 on 1 procs for 47 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.356974154 -330.359424754 -330.359424754 Force two-norm initial, final = 0.479695 0.0248234 Force max component initial, final = 0.422821 0.0111083 Final line search alpha, max atom move = 1.52588e-05 1.69499e-07 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11193 | 0.11193 | 0.11193 | 0.0 | 70.66 Neigh | 0.037957 | 0.037957 | 0.037957 | 0.0 | 23.96 Comm | 0.0028212 | 0.0028212 | 0.0028212 | 0.0 | 1.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.04 Other | | 0.005597 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 20116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20116 -330.30874 -330.30874 157.97826 -80.409024 110.30493 444.03887 -330.30874 0 20143 -330.31084 -330.31084 1.9404039 -6.8788759 -1.8826778 14.582765 -330.31084 0 Loop time of 0.0603809 on 1 procs for 27 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.308741076 -330.310843232 -330.310843232 Force two-norm initial, final = 0.599956 0.0309241 Force max component initial, final = 0.550525 0.0180774 Final line search alpha, max atom move = 8.44083e-06 1.52588e-07 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039707 | 0.039707 | 0.039707 | 0.0 | 65.76 Neigh | 0.014195 | 0.014195 | 0.014195 | 0.0 | 23.51 Comm | 0.002187 | 0.002187 | 0.002187 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.004246 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 33 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 : 20143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20143 -330.26177 -330.26177 163.48153 -70.873302 89.621745 471.69616 -330.26177 0 20175 -330.26397 -330.26397 48.539211 39.829888 32.143397 73.64435 -330.26397 0 Loop time of 0.062007 on 1 procs for 32 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.261766163 -330.263969184 -330.263969184 Force two-norm initial, final = 0.619106 0.114739 Force max component initial, final = 0.58492 0.0913064 Final line search alpha, max atom move = 6.71298e-07 6.12938e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039536 | 0.039536 | 0.039536 | 0.0 | 63.76 Neigh | 0.015991 | 0.015991 | 0.015991 | 0.0 | 25.79 Comm | 0.0022814 | 0.0022814 | 0.0022814 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.09 Other | | 0.004145 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 34 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 : 20175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20175 -330.22047 -330.22047 198.23043 -15.408056 102.75577 507.34356 -330.22047 0 20190 -330.22187 -330.22187 5.7548669 11.63262 -19.717824 25.349805 -330.22187 0 Loop time of 0.0469542 on 1 procs for 15 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.220471021 -330.221874389 -330.221874389 Force two-norm initial, final = 0.657365 0.0601296 Force max component initial, final = 0.629217 0.0314349 Final line search alpha, max atom move = 2.42705e-06 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034956 | 0.034956 | 0.034956 | 0.0 | 74.45 Neigh | 0.008491 | 0.008491 | 0.008491 | 0.0 | 18.08 Comm | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Other | | 0.002185 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20190 -330.18507 -330.18507 134.05298 -40.991439 32.880412 410.26996 -330.18507 0 20200 -330.18656 -330.18656 31.29801 122.5125 95.038993 -123.65746 -330.18656 0 20231 -330.18816 -330.18816 42.185557 80.226909 25.611 20.718763 -330.18816 0 Loop time of 0.0925729 on 1 procs for 41 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.185074645 -330.188159456 -330.188159456 Force two-norm initial, final = 0.53559 0.112595 Force max component initial, final = 0.508932 0.0995446 Final line search alpha, max atom move = 8.18314e-07 8.14588e-08 Iterations, force evaluations = 41 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059645 | 0.059645 | 0.059645 | 0.0 | 64.43 Neigh | 0.023797 | 0.023797 | 0.023797 | 0.0 | 25.71 Comm | 0.0032194 | 0.0032194 | 0.0032194 | 0.0 | 3.48 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.07 Other | | 0.005826 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 48 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 : 20231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20231 -330.1618 -330.1618 137.81781 40.316691 59.125061 314.01169 -330.1618 0 20245 -330.16249 -330.16249 23.301833 20.691334 -0.66575095 49.879917 -330.16249 0 Loop time of 0.0393212 on 1 procs for 14 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.161804253 -330.16249041 -330.16249041 Force two-norm initial, final = 0.408991 0.0734337 Force max component initial, final = 0.389578 0.06188 Final line search alpha, max atom move = 1.10486e-06 6.83688e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024633 | 0.024633 | 0.024633 | 0.0 | 62.64 Neigh | 0.010767 | 0.010767 | 0.010767 | 0.0 | 27.38 Comm | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002426 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 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 : 20245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20245 -330.14613 -330.14613 87.809827 -4.6916436 19.554883 248.56624 -330.14613 0 20255 -330.14656 -330.14656 2.8048298 0.14927325 0.56322244 7.7019939 -330.14656 0 Loop time of 0.031168 on 1 procs for 10 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.1461334 -330.146555481 -330.146555481 Force two-norm initial, final = 0.320008 0.0371195 Force max component initial, final = 0.308423 0.0113158 Final line search alpha, max atom move = 7.62939e-06 8.63331e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020458 | 0.020458 | 0.020458 | 0.0 | 65.64 Neigh | 0.007524 | 0.007524 | 0.007524 | 0.0 | 24.14 Comm | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.002023 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 16 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 : 20255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20255 -330.14133 -330.14133 35.7293 -3.3891126 9.7158762 100.86114 -330.14133 0 20256 -330.14133 -330.14133 35.7293 -3.3891126 9.7158762 100.86114 -330.14133 0 Loop time of 0.015619 on 1 procs for 1 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.141330238 -330.141330238 -330.141330238 Force two-norm initial, final = 0.133595 0.133595 Force max component initial, final = 0.125162 0.125162 Final line search alpha, max atom move = 6.09562e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013194 | 0.013194 | 0.013194 | 0.0 | 84.48 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 4.51 Comm | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001256 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20256 -330.14737 -330.14737 38.349001 17.135467 9.5585289 88.353007 -330.14737 0 20257 -330.14737 -330.14737 38.349001 17.135467 9.5585289 88.353007 -330.14737 0 Loop time of 0.013942 on 1 procs for 1 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.147368975 -330.147368975 -330.147368975 Force two-norm initial, final = 0.120022 0.120022 Force max component initial, final = 0.10964 0.10964 Final line search alpha, max atom move = 6.95858e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011442 | 0.011442 | 0.011442 | 0.0 | 82.07 Neigh | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 7.20 Comm | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.12 Other | | 0.001059 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20257 -330.16409 -330.16409 8.7308232 57.387306 -0.54888516 -30.645951 -330.16409 0 20265 -330.16427 -330.16427 15.266747 18.14695 4.3208361 23.332455 -330.16427 0 Loop time of 0.026015 on 1 procs for 8 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.164094511 -330.16426955 -330.16426955 Force two-norm initial, final = 0.0972617 0.0457271 Force max component initial, final = 0.0712138 0.0289549 Final line search alpha, max atom move = 4.82273e-06 1.39642e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019691 | 0.019691 | 0.019691 | 0.0 | 75.69 Neigh | 0.0035117 | 0.0035117 | 0.0035117 | 0.0 | 13.50 Comm | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.001955 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20265 -330.19024 -330.19024 -47.079718 70.013576 -17.264702 -193.98803 -330.19024 0 20274 -330.19058 -330.19058 17.297814 24.160628 -1.7369097 29.469724 -330.19058 0 Loop time of 0.030751 on 1 procs for 9 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.190237562 -330.190579115 -330.190579115 Force two-norm initial, final = 0.266007 0.0530005 Force max component initial, final = 0.240722 0.036573 Final line search alpha, max atom move = 3.93357e-06 1.43863e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021108 | 0.021108 | 0.021108 | 0.0 | 68.64 Neigh | 0.0064521 | 0.0064521 | 0.0064521 | 0.0 | 20.98 Comm | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.002086 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20274 -330.22397 -330.22397 -75.770424 79.652075 -37.698904 -269.26444 -330.22397 0 20285 -330.22474 -330.22474 31.006627 -18.681281 27.050775 84.650387 -330.22474 0 Loop time of 0.0295799 on 1 procs for 11 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.223967447 -330.2247367 -330.2247367 Force two-norm initial, final = 0.366859 0.119337 Force max component initial, final = 0.334108 0.105052 Final line search alpha, max atom move = 4.66449e-07 4.90015e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021094 | 0.021094 | 0.021094 | 0.0 | 71.31 Neigh | 0.005363 | 0.005363 | 0.005363 | 0.0 | 18.13 Comm | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.37 Other | | 0.001981 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 20285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20285 -330.26355 -330.26355 -87.885198 34.794483 -25.648215 -272.80186 -330.26355 0 20300 -330.26557 -330.26557 -25.250806 -30.786128 -8.6002899 -36.365999 -330.26557 0 20315 -330.26577 -330.26577 15.551123 19.358662 13.407243 13.887463 -330.26577 0 Loop time of 0.0955799 on 1 procs for 30 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.263547627 -330.265773018 -330.265773018 Force two-norm initial, final = 0.372622 0.0406735 Force max component initial, final = 0.338455 0.0240136 Final line search alpha, max atom move = 4.7616e-06 1.14343e-07 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078194 | 0.078194 | 0.078194 | 0.0 | 81.81 Neigh | 0.011549 | 0.011549 | 0.011549 | 0.0 | 12.08 Comm | 0.0020013 | 0.0020013 | 0.0020013 | 0.0 | 2.09 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.05 Other | | 0.003771 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20315 -330.30912 -330.30912 -121.5336 72.595581 -58.088639 -379.10775 -330.30912 0 20334 -330.31085 -330.31085 34.122484 20.11562 42.422621 39.829213 -330.31085 0 Loop time of 0.0798581 on 1 procs for 19 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.309124864 -330.310852841 -330.310852841 Force two-norm initial, final = 0.507157 0.0830255 Force max component initial, final = 0.470284 0.0526173 Final line search alpha, max atom move = 9.23388e-07 4.85862e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052326 | 0.052326 | 0.052326 | 0.0 | 65.52 Neigh | 0.02336 | 0.02336 | 0.02336 | 0.0 | 29.25 Comm | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.04 Other | | 0.002774 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 20334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20334 -330.35576 -330.35576 -108.02528 81.173171 -47.137937 -358.11109 -330.35576 0 20359 -330.35778 -330.35778 34.742738 14.393445 82.683055 7.1517121 -330.35778 0 Loop time of 0.115344 on 1 procs for 25 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.355761342 -330.357782906 -330.357782906 Force two-norm initial, final = 0.478524 0.115634 Force max component initial, final = 0.444159 0.102543 Final line search alpha, max atom move = 5.2408e-07 5.37406e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083124 | 0.083124 | 0.083124 | 0.0 | 72.07 Neigh | 0.01029 | 0.01029 | 0.01029 | 0.0 | 8.92 Comm | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.04 Other | | 0.02004 | | | 17.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 20359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20359 -330.40082 -330.40082 -93.768889 100.892 -22.768267 -359.4304 -330.40082 0 20400 -330.40264 -330.40264 76.473281 37.991527 -35.644867 227.07318 -330.40264 0 20406 -330.40271 -330.40271 2.2717973 8.6058915 -11.372474 9.5819741 -330.40271 0 Loop time of 0.175045 on 1 procs for 47 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.400819459 -330.402707654 -330.402707654 Force two-norm initial, final = 0.474611 0.0284776 Force max component initial, final = 0.445724 0.0141012 Final line search alpha, max atom move = 1.52588e-05 2.15167e-07 Iterations, force evaluations = 47 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11532 | 0.11532 | 0.11532 | 0.0 | 65.88 Neigh | 0.035099 | 0.035099 | 0.035099 | 0.0 | 20.05 Comm | 0.0033007 | 0.0033007 | 0.0033007 | 0.0 | 1.89 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.04 Other | | 0.02124 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 20406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20406 -330.43765 -330.43765 -97.808378 115.44564 -126.42397 -282.4468 -330.43765 0 20417 -330.43829 -330.43829 30.453208 19.146066 13.813714 58.399845 -330.43829 0 Loop time of 0.0579619 on 1 procs for 11 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.437654071 -330.438290133 -330.438290133 Force two-norm initial, final = 0.421222 0.0850949 Force max component initial, final = 0.350222 0.0724228 Final line search alpha, max atom move = 1.34762e-06 9.75986e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047779 | 0.047779 | 0.047779 | 0.0 | 82.43 Neigh | 0.0062907 | 0.0062907 | 0.0062907 | 0.0 | 10.85 Comm | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.002654 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 20417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20417 -330.45879 -330.45879 -28.458497 127.47688 -96.471869 -116.3805 -330.45879 0 20419 -330.45882 -330.45882 73.387435 90.939886 51.108522 78.113897 -330.45882 0 Loop time of 0.0302861 on 1 procs for 2 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.458785098 -330.458823875 -330.458823875 Force two-norm initial, final = 0.259463 0.182408 Force max component initial, final = 0.158045 0.112719 Final line search alpha, max atom move = 2.08778e-07 2.35333e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02728 | 0.02728 | 0.02728 | 0.0 | 90.07 Neigh | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 3.00 Comm | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.001531 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20419 -330.46067 -330.46067 70.234395 193.83565 -38.467536 55.335067 -330.46067 0 20421 -330.46068 -330.46068 9.4479557 108.12574 -77.928397 -1.8534764 -330.46068 0 Loop time of 0.0490739 on 1 procs for 2 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.460671977 -330.460676187 -330.460676187 Force two-norm initial, final = 0.269306 0.187332 Force max component initial, final = 0.240293 0.134041 Final line search alpha, max atom move = 2.84592e-07 3.8147e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046633 | 0.046633 | 0.046633 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Other | | 0.001855 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20421 -330.44179 -330.44179 71.687575 204.33628 -136.94832 147.67477 -330.44179 0 20422 -330.44179 -330.44179 71.687575 204.33628 -136.94832 147.67477 -330.44179 0 Loop time of 0.0318048 on 1 procs for 1 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.441787002 -330.441787002 -330.441787002 Force two-norm initial, final = 0.357797 0.357797 Force max component initial, final = 0.253325 0.253325 Final line search alpha, max atom move = 7.52926e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029984 | 0.029984 | 0.029984 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.05 Other | | 0.001375 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20422 -330.40127 -330.40127 193.97809 276.35573 -166.22108 471.79961 -330.40127 0 20435 -330.40193 -330.40193 5.8919233 5.1122221 14.220591 -1.6570431 -330.40193 0 Loop time of 0.0624912 on 1 procs for 13 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.401272228 -330.40192807 -330.40192807 Force two-norm initial, final = 0.715889 0.0298287 Force max component initial, final = 0.584911 0.0176398 Final line search alpha, max atom move = 8.6502e-06 1.52588e-07 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05465 | 0.05465 | 0.05465 | 0.0 | 87.45 Neigh | 0.0037971 | 0.0037971 | 0.0037971 | 0.0 | 6.08 Comm | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.07 Other | | 0.002914 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20435 -330.34225 -330.34225 168.88312 25.672448 8.71022 472.26669 -330.34225 0 20456 -330.34465 -330.34465 15.642161 9.4296478 10.293336 27.203499 -330.34465 0 Loop time of 0.120637 on 1 procs for 21 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.342252458 -330.34465128 -330.34465128 Force two-norm initial, final = 0.61202 0.0438163 Force max component initial, final = 0.585604 0.0337266 Final line search alpha, max atom move = 3.64802e-06 1.23035e-07 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09997 | 0.09997 | 0.09997 | 0.0 | 82.87 Neigh | 0.014338 | 0.014338 | 0.014338 | 0.0 | 11.89 Comm | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.03 Other | | 0.004111 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 29 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 : 20456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20456 -330.27127 -330.27127 197.93439 -34.175729 20.972063 607.00684 -330.27127 0 20465 -330.2742 -330.2742 52.074237 51.872849 58.543719 45.806143 -330.2742 0 Loop time of 0.060147 on 1 procs for 9 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.271265006 -330.274202868 -330.274202868 Force two-norm initial, final = 0.784166 0.137282 Force max component initial, final = 0.752805 0.072622 Final line search alpha, max atom move = 4.53509e-07 3.29348e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035159 | 0.035159 | 0.035159 | 0.0 | 58.45 Neigh | 0.00565 | 0.00565 | 0.00565 | 0.0 | 9.39 Comm | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.01818 | | | 30.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20465 -330.19192 -330.19192 243.72735 -44.16085 79.046459 696.29644 -330.19192 0 20498 -330.1991 -330.1991 32.077792 -18.922449 66.624161 48.531664 -330.1991 0 Loop time of 0.118815 on 1 procs for 33 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.191915755 -330.199096526 -330.199096526 Force two-norm initial, final = 0.904648 0.112549 Force max component initial, final = 0.863689 0.0826624 Final line search alpha, max atom move = 9.22959e-07 7.62939e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085654 | 0.085654 | 0.085654 | 0.0 | 72.09 Neigh | 0.026581 | 0.026581 | 0.026581 | 0.0 | 22.37 Comm | 0.0020573 | 0.0020573 | 0.0020573 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Other | | 0.004474 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20498 -330.11674 -330.11674 230.76289 -122.85728 93.884394 721.26154 -330.11674 0 20500 -330.11708 -330.11708 -47.764593 -14.740167 -1.5292813 -127.02433 -330.11708 0 20546 -330.12355 -330.12355 9.2868178 -6.7966166 21.291306 13.365764 -330.12355 0 Loop time of 0.165324 on 1 procs for 48 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.116743215 -330.123553093 -330.123553093 Force two-norm initial, final = 0.944092 0.0390144 Force max component initial, final = 0.894878 0.0264222 Final line search alpha, max atom move = 4.07211e-06 1.07594e-07 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082761 | 0.082761 | 0.082761 | 0.0 | 50.06 Neigh | 0.038222 | 0.038222 | 0.038222 | 0.0 | 23.12 Comm | 0.039494 | 0.039494 | 0.039494 | 0.0 | 23.89 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Other | | 0.004772 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20546 -330.09697 -330.09697 90.253635 16.327046 -12.7747 267.20856 -330.09697 0 20553 -330.09751 -330.09751 46.385504 81.738998 91.260555 -33.843041 -330.09751 0 Loop time of 0.0522461 on 1 procs for 7 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.09697018 -330.097513728 -330.097513728 Force two-norm initial, final = 0.345084 0.162141 Force max component initial, final = 0.33162 0.11328 Final line search alpha, max atom move = 5.24507e-07 5.94161e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035874 | 0.035874 | 0.035874 | 0.0 | 68.66 Neigh | 0.012668 | 0.012668 | 0.012668 | 0.0 | 24.25 Comm | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.05 Other | | 0.00255 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 12 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 : 20553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20553 -330.01841 -330.01841 270.44429 15.198116 126.16017 669.97458 -330.01841 0 20600 -330.02575 -330.02575 -133.8307 -247.49774 61.490057 -215.4844 -330.02575 0 20611 -330.02611 -330.02611 12.55274 22.675885 6.9298793 8.0524552 -330.02611 0 Loop time of 0.107023 on 1 procs for 58 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.018414135 -330.026105266 -330.026105266 Force two-norm initial, final = 0.880922 0.0372181 Force max component initial, final = 0.83153 0.0281575 Final line search alpha, max atom move = 5.53037e-06 1.55722e-07 Iterations, force evaluations = 58 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074182 | 0.074182 | 0.074182 | 0.0 | 69.31 Neigh | 0.023215 | 0.023215 | 0.023215 | 0.0 | 21.69 Comm | 0.0034723 | 0.0034723 | 0.0034723 | 0.0 | 3.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.06 Other | | 0.00606 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 50 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 : 20611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20611 -329.95948 -329.95948 233.58613 -4.7252259 47.36784 658.11577 -329.95948 0 20674 -329.96546 -329.96546 5.9786136 2.2871301 12.62969 3.0190204 -329.96546 0 Loop time of 0.0967431 on 1 procs for 63 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.959476273 -329.965459422 -329.965459422 Force two-norm initial, final = 0.846485 0.0319617 Force max component initial, final = 0.817089 0.0156859 Final line search alpha, max atom move = 7.62939e-06 1.19674e-07 Iterations, force evaluations = 63 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061858 | 0.061858 | 0.061858 | 0.0 | 63.94 Neigh | 0.024978 | 0.024978 | 0.024978 | 0.0 | 25.82 Comm | 0.0035987 | 0.0035987 | 0.0035987 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.07 Other | | 0.006238 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 20674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20674 -329.91367 -329.91367 199.5752 -12.584398 53.504025 557.80596 -329.91367 0 20691 -329.91581 -329.91581 26.210552 28.656647 35.716536 14.258473 -329.91581 0 Loop time of 0.0456269 on 1 procs for 17 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 = -329.91367042 -329.915813354 -329.915813354 Force two-norm initial, final = 0.716587 0.0675361 Force max component initial, final = 0.692777 0.0443711 Final line search alpha, max atom move = 1.93191e-06 8.57212e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028963 | 0.028963 | 0.028963 | 0.0 | 63.48 Neigh | 0.011899 | 0.011899 | 0.011899 | 0.0 | 26.08 Comm | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.003042 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 26 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 : 20691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20691 -329.87493 -329.87493 187.17821 9.6615398 73.097753 478.77532 -329.87493 0 20700 -329.87684 -329.87684 217.82339 166.31189 184.32748 302.83081 -329.87684 0 20730 -329.87839 -329.87839 57.497348 86.048917 63.136427 23.3067 -329.87839 0 Loop time of 0.0636849 on 1 procs for 39 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.874931686 -329.878386331 -329.878386331 Force two-norm initial, final = 0.624961 0.137412 Force max component initial, final = 0.594761 0.106929 Final line search alpha, max atom move = 3.76287e-07 4.0236e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040668 | 0.040668 | 0.040668 | 0.0 | 63.86 Neigh | 0.01668 | 0.01668 | 0.01668 | 0.0 | 26.19 Comm | 0.0023098 | 0.0023098 | 0.0023098 | 0.0 | 3.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.09 Other | | 0.003947 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 42 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 : 20730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20730 -329.84998 -329.84998 180.16457 71.293358 94.488873 374.71148 -329.84998 0 20771 -329.85178 -329.85178 39.311121 12.555814 27.344845 78.032705 -329.85178 0 Loop time of 0.066201 on 1 procs for 41 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.849978341 -329.851777051 -329.851777051 Force two-norm initial, final = 0.499851 0.122933 Force max component initial, final = 0.465586 0.0969593 Final line search alpha, max atom move = 7.86866e-07 7.62939e-08 Iterations, force evaluations = 41 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044501 | 0.044501 | 0.044501 | 0.0 | 67.22 Neigh | 0.014962 | 0.014962 | 0.014962 | 0.0 | 22.60 Comm | 0.0023844 | 0.0023844 | 0.0023844 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004298 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 20771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20771 -329.83377 -329.83377 124.79878 6.5950324 49.881558 317.91976 -329.83377 0 20778 -329.83444 -329.83444 5.3065589 26.064233 22.516301 -32.660856 -329.83444 0 Loop time of 0.02789 on 1 procs for 7 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.833773247 -329.834444998 -329.834444998 Force two-norm initial, final = 0.416429 0.0653107 Force max component initial, final = 0.395096 0.0405847 Final line search alpha, max atom move = 3.21701e-06 1.30561e-07 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019962 | 0.019962 | 0.019962 | 0.0 | 71.57 Neigh | 0.0049224 | 0.0049224 | 0.0049224 | 0.0 | 17.65 Comm | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.002048 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 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 : 20778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20778 -329.82559 -329.82559 51.688843 27.602633 34.27051 93.193386 -329.82559 0 20779 -329.82559 -329.82559 51.688843 27.602633 34.27051 93.193386 -329.82559 0 Loop time of 0.0146158 on 1 procs for 1 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.825586735 -329.825586735 -329.825586735 Force two-norm initial, final = 0.141826 0.141826 Force max component initial, final = 0.115833 0.115833 Final line search alpha, max atom move = 3.29327e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012331 | 0.012331 | 0.012331 | 0.0 | 84.37 Neigh | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 4.96 Comm | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001084 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 20779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20779 -329.82534 -329.82534 54.499108 32.213498 33.327734 97.956093 -329.82534 0 20780 -329.82534 -329.82534 54.499108 32.213498 33.327734 97.956093 -329.82534 0 Loop time of 0.0144711 on 1 procs for 1 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.825340806 -329.825340806 -329.825340806 Force two-norm initial, final = 0.148803 0.148803 Force max component initial, final = 0.121753 0.121753 Final line search alpha, max atom move = 3.13315e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012209 | 0.012209 | 0.012209 | 0.0 | 84.37 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 4.95 Comm | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.08 Other | | 0.00109 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20780 -329.83366 -329.83366 13.17843 38.90549 19.495214 -18.865413 -329.83366 0 20784 -329.83367 -329.83367 44.330371 52.191977 56.99461 23.804525 -329.83367 0 Loop time of 0.0179019 on 1 procs for 4 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.833660441 -329.833669686 -329.833669686 Force two-norm initial, final = 0.0673669 0.105393 Force max component initial, final = 0.0483569 0.0708398 Final line search alpha, max atom move = 9.27701e-07 6.57182e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013854 | 0.013854 | 0.013854 | 0.0 | 77.39 Neigh | 0.0022309 | 0.0022309 | 0.0022309 | 0.0 | 12.46 Comm | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001226 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20784 -329.85028 -329.85028 -34.623055 64.529368 32.205751 -200.60428 -329.85028 0 20800 -329.85052 -329.85052 7.7987083 6.3919308 11.571605 5.4325887 -329.85052 0 Loop time of 0.032649 on 1 procs for 16 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.850283698 -329.850521775 -329.850521775 Force two-norm initial, final = 0.269377 0.0314455 Force max component initial, final = 0.24933 0.014381 Final line search alpha, max atom move = 1.06104e-05 1.52588e-07 Iterations, force evaluations = 16 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023834 | 0.023834 | 0.023834 | 0.0 | 73.00 Neigh | 0.0056236 | 0.0056236 | 0.0056236 | 0.0 | 17.22 Comm | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002083 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20800 -329.87549 -329.87549 -103.4402 25.534203 -21.692626 -314.16219 -329.87549 0 20824 -329.87649 -329.87649 1.8699168 -17.381888 12.804408 10.187231 -329.87649 0 Loop time of 0.0460351 on 1 procs for 24 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.87549272 -329.876488833 -329.876488833 Force two-norm initial, final = 0.406954 0.0352212 Force max component initial, final = 0.390447 0.0215972 Final line search alpha, max atom move = 6.48042e-06 1.39959e-07 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031017 | 0.031017 | 0.031017 | 0.0 | 67.38 Neigh | 0.010319 | 0.010319 | 0.010319 | 0.0 | 22.41 Comm | 0.001658 | 0.001658 | 0.001658 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003003 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 20824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20824 -329.91054 -329.91054 -141.57411 2.29736 -27.227003 -399.7927 -329.91054 0 20840 -329.91216 -329.91216 12.539036 20.96067 7.6123712 9.0440681 -329.91216 0 Loop time of 0.0382531 on 1 procs for 16 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.910542018 -329.912155152 -329.912155152 Force two-norm initial, final = 0.516592 0.0436942 Force max component initial, final = 0.496795 0.0260393 Final line search alpha, max atom move = 5.85991e-06 1.52588e-07 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026557 | 0.026557 | 0.026557 | 0.0 | 69.42 Neigh | 0.0077314 | 0.0077314 | 0.0077314 | 0.0 | 20.21 Comm | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002573 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20840 -329.95582 -329.95582 -163.68886 32.228553 -36.782436 -486.51271 -329.95582 0 20858 -329.95804 -329.95804 33.467763 33.264788 -24.201909 91.34041 -329.95804 0 Loop time of 0.0443771 on 1 procs for 18 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.955822441 -329.95803585 -329.95803585 Force two-norm initial, final = 0.62642 0.145036 Force max component initial, final = 0.60442 0.113495 Final line search alpha, max atom move = 6.1754e-07 7.00874e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0298 | 0.0298 | 0.0298 | 0.0 | 67.15 Neigh | 0.0099826 | 0.0099826 | 0.0099826 | 0.0 | 22.49 Comm | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.002948 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 20858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20858 -330.01159 -330.01159 -170.21687 39.02599 -69.406429 -480.27017 -330.01159 0 20895 -330.01662 -330.01662 24.194384 42.083098 13.177842 17.322212 -330.01662 0 Loop time of 0.0660369 on 1 procs for 37 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.011591335 -330.016616736 -330.016616736 Force two-norm initial, final = 0.62543 0.0724351 Force max component initial, final = 0.596496 0.0522467 Final line search alpha, max atom move = 1.46026e-06 7.62939e-08 Iterations, force evaluations = 37 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049303 | 0.049303 | 0.049303 | 0.0 | 74.66 Neigh | 0.0093367 | 0.0093367 | 0.0093367 | 0.0 | 14.14 Comm | 0.0022597 | 0.0022597 | 0.0022597 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.11 Other | | 0.005068 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 20895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20895 -330.0792 -330.0792 -189.29688 66.01739 -28.363025 -605.54501 -330.0792 0 20900 -330.08168 -330.08168 -187.10489 -138.97215 467.21186 -889.55438 -330.08168 0 20947 -330.08531 -330.08531 54.94662 64.479779 42.747802 57.61228 -330.08531 0 Loop time of 0.095202 on 1 procs for 52 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.07920037 -330.085308934 -330.085308934 Force two-norm initial, final = 0.785857 0.136903 Force max component initial, final = 0.751873 0.0800201 Final line search alpha, max atom move = 5.72182e-07 4.57861e-08 Iterations, force evaluations = 52 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062232 | 0.062232 | 0.062232 | 0.0 | 65.37 Neigh | 0.022615 | 0.022615 | 0.022615 | 0.0 | 23.75 Comm | 0.0035002 | 0.0035002 | 0.0035002 | 0.0 | 3.68 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.07 Other | | 0.006766 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20947 -330.15515 -330.15515 -154.45599 123.03411 8.8654317 -595.26751 -330.15515 0 20980 -330.16076 -330.16076 21.915048 24.402489 22.702129 18.640526 -330.16076 0 Loop time of 0.059273 on 1 procs for 33 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.155151138 -330.160758343 -330.160758343 Force two-norm initial, final = 0.791057 0.0591094 Force max component initial, final = 0.738855 0.0302734 Final line search alpha, max atom move = 1.69e-06 5.1162e-08 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038735 | 0.038735 | 0.038735 | 0.0 | 65.35 Neigh | 0.014402 | 0.014402 | 0.014402 | 0.0 | 24.30 Comm | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.07 Other | | 0.003942 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 20980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20980 -330.23153 -330.23153 -180.403 87.238833 -1.1009122 -627.34692 -330.23153 0 20995 -330.23656 -330.23656 16.903262 32.014792 18.152777 0.54221798 -330.23656 0 Loop time of 0.0380399 on 1 procs for 15 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.231529713 -330.236557923 -330.236557923 Force two-norm initial, final = 0.820785 0.0846019 Force max component initial, final = 0.778472 0.0397068 Final line search alpha, max atom move = 1.06991e-06 4.24826e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027542 | 0.027542 | 0.027542 | 0.0 | 72.40 Neigh | 0.0065625 | 0.0065625 | 0.0065625 | 0.0 | 17.25 Comm | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.00262 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 20995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20995 -330.30443 -330.30443 -187.47517 56.760327 5.737209 -624.92306 -330.30443 0 21000 -330.30649 -330.30649 -201.45196 -197.52613 399.46525 -806.295 -330.30649 0 21032 -330.31131 -330.31131 50.038299 41.118255 72.590323 36.406318 -330.31131 0 Loop time of 0.067127 on 1 procs for 37 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.304433932 -330.311309496 -330.311309496 Force two-norm initial, final = 0.802104 0.128046 Force max component initial, final = 0.775255 0.0900269 Final line search alpha, max atom move = 4.17325e-07 3.75705e-08 Iterations, force evaluations = 37 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046437 | 0.046437 | 0.046437 | 0.0 | 69.18 Neigh | 0.013664 | 0.013664 | 0.013664 | 0.0 | 20.36 Comm | 0.0023317 | 0.0023317 | 0.0023317 | 0.0 | 3.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.004617 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 21032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21032 -330.37068 -330.37068 -150.99754 2.1851017 75.854807 -531.03254 -330.37068 0 21050 -330.37598 -330.37598 74.618879 115.62162 36.913835 71.321178 -330.37598 0 Loop time of 0.0401311 on 1 procs for 18 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.370676734 -330.375983788 -330.375983788 Force two-norm initial, final = 0.702195 0.185002 Force max component initial, final = 0.658584 0.143343 Final line search alpha, max atom move = 2.66124e-07 3.8147e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028872 | 0.028872 | 0.028872 | 0.0 | 71.94 Neigh | 0.0070555 | 0.0070555 | 0.0070555 | 0.0 | 17.58 Comm | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Other | | 0.002779 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21050 -330.42315 -330.42315 -107.76202 14.975222 63.374331 -401.63562 -330.42315 0 21072 -330.42759 -330.42759 18.298107 25.02881 28.371744 1.493767 -330.42759 0 Loop time of 0.052911 on 1 procs for 22 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.423150777 -330.427586093 -330.427586093 Force two-norm initial, final = 0.525918 0.0740546 Force max component initial, final = 0.497971 0.0351691 Final line search alpha, max atom move = 1.2669e-06 4.45559e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034307 | 0.034307 | 0.034307 | 0.0 | 64.84 Neigh | 0.013095 | 0.013095 | 0.013095 | 0.0 | 24.75 Comm | 0.0019069 | 0.0019069 | 0.0019069 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.003564 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21072 -330.45784 -330.45784 -120.08589 -116.44085 88.186242 -332.00306 -330.45784 0 21083 -330.45891 -330.45891 67.406955 67.390361 34.864763 99.965742 -330.45891 0 Loop time of 0.0302899 on 1 procs for 11 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.457835736 -330.458905619 -330.458905619 Force two-norm initial, final = 0.460384 0.168657 Force max component initial, final = 0.41157 0.12394 Final line search alpha, max atom move = 3.20862e-07 3.97674e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021542 | 0.021542 | 0.021542 | 0.0 | 71.12 Neigh | 0.0056167 | 0.0056167 | 0.0056167 | 0.0 | 18.54 Comm | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002095 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 21083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21083 -330.4684 -330.4684 -3.4356746 -86.80927 129.99824 -53.495997 -330.4684 0 21100 -330.4716 -330.4716 -37.504394 -161.01365 4.1420237 44.358448 -330.4716 0 21105 -330.47209 -330.47209 55.233718 103.99544 38.67722 23.028495 -330.47209 0 Loop time of 0.041887 on 1 procs for 22 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.468399409 -330.472088426 -330.472088426 Force two-norm initial, final = 0.217462 0.153786 Force max component initial, final = 0.161122 0.128907 Final line search alpha, max atom move = 4.81845e-07 6.21129e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030524 | 0.030524 | 0.030524 | 0.0 | 72.87 Neigh | 0.0071454 | 0.0071454 | 0.0071454 | 0.0 | 17.06 Comm | 0.001313 | 0.001313 | 0.001313 | 0.0 | 3.13 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.00285 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21105 -330.46115 -330.46115 55.524641 -52.186748 167.32008 51.440594 -330.46115 0 21120 -330.46189 -330.46189 8.4682621 16.428738 40.507876 -31.531828 -330.46189 0 Loop time of 0.0359828 on 1 procs for 15 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.461149373 -330.461894836 -330.461894836 Force two-norm initial, final = 0.238348 0.0832267 Force max component initial, final = 0.207362 0.0501973 Final line search alpha, max atom move = 1.56126e-06 7.83711e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028545 | 0.028545 | 0.028545 | 0.0 | 79.33 Neigh | 0.003319 | 0.003319 | 0.003319 | 0.0 | 9.22 Comm | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002993 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 21120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21120 -330.4334 -330.4334 72.190744 -127.82868 182.27143 162.12948 -330.4334 0 21129 -330.43407 -330.43407 71.739979 74.363917 138.35898 2.4970414 -330.43407 0 Loop time of 0.029002 on 1 procs for 9 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.433396407 -330.434069497 -330.434069497 Force two-norm initial, final = 0.356295 0.199846 Force max component initial, final = 0.225901 0.171462 Final line search alpha, max atom move = 1.95749e-07 3.35636e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021641 | 0.021641 | 0.021641 | 0.0 | 74.62 Neigh | 0.0042021 | 0.0042021 | 0.0042021 | 0.0 | 14.49 Comm | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.11 Other | | 0.002177 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 21129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21129 -330.39366 -330.39366 186.47517 -44.264371 278.28947 325.40042 -330.39366 0 21139 -330.3948 -330.3948 17.270217 -23.178341 78.557475 -3.5684827 -330.3948 0 Loop time of 0.027055 on 1 procs for 10 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.393663483 -330.39479765 -330.39479765 Force two-norm initial, final = 0.546788 0.121747 Force max component initial, final = 0.403293 0.0973672 Final line search alpha, max atom move = 7.8357e-07 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019837 | 0.019837 | 0.019837 | 0.0 | 73.32 Neigh | 0.0044436 | 0.0044436 | 0.0044436 | 0.0 | 16.42 Comm | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001868 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21139 -330.34911 -330.34911 167.38425 -108.38056 206.53315 404.00015 -330.34911 0 21159 -330.35129 -330.35129 58.921317 96.383193 83.496872 -3.1161145 -330.35129 0 Loop time of 0.0390599 on 1 procs for 20 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.349110779 -330.351286378 -330.351286378 Force two-norm initial, final = 0.59164 0.166251 Force max component initial, final = 0.500796 0.119528 Final line search alpha, max atom move = 3.05197e-07 3.64796e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025508 | 0.025508 | 0.025508 | 0.0 | 65.30 Neigh | 0.0098255 | 0.0098255 | 0.0098255 | 0.0 | 25.15 Comm | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.002272 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 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 : 21159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21159 -330.30601 -330.30601 221.20591 33.139489 193.57418 436.90407 -330.30601 0 21182 -330.30812 -330.30812 20.338207 -26.988293 86.419395 1.5835185 -330.30812 0 Loop time of 0.0623438 on 1 procs for 23 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.306011195 -330.308121431 -330.308121431 Force two-norm initial, final = 0.608217 0.116316 Force max component initial, final = 0.541653 0.107166 Final line search alpha, max atom move = 7.11921e-07 7.62939e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047383 | 0.047383 | 0.047383 | 0.0 | 76.00 Neigh | 0.010001 | 0.010001 | 0.010001 | 0.0 | 16.04 Comm | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.06 Other | | 0.003271 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21182 -330.26667 -330.26667 175.91247 -82.992706 178.58221 432.14791 -330.26667 0 21191 -330.26823 -330.26823 29.017489 28.756327 26.844052 31.452089 -330.26823 0 Loop time of 0.046227 on 1 procs for 9 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.266670309 -330.268225095 -330.268225095 Force two-norm initial, final = 0.609481 0.088671 Force max component initial, final = 0.535873 0.0389963 Final line search alpha, max atom move = 8.02999e-07 3.1314e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021155 | 0.021155 | 0.021155 | 0.0 | 45.76 Neigh | 0.01002 | 0.01002 | 0.01002 | 0.0 | 21.67 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 28.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.04 Other | | 0.001837 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21191 -330.2333 -330.2333 163.80316 -23.721919 100.04909 415.08231 -330.2333 0 21200 -330.23513 -330.23513 -17.145545 -26.782866 -26.147638 1.4938681 -330.23513 0 21206 -330.23573 -330.23573 -13.380777 -22.997259 29.712023 -46.857095 -330.23573 0 Loop time of 0.0637319 on 1 procs for 15 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.233303191 -330.235729159 -330.235729159 Force two-norm initial, final = 0.547805 0.0993265 Force max component initial, final = 0.514797 0.0581049 Final line search alpha, max atom move = 6.56519e-07 3.8147e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025598 | 0.025598 | 0.025598 | 0.0 | 40.16 Neigh | 0.034296 | 0.034296 | 0.034296 | 0.0 | 53.81 Comm | 0.001368 | 0.001368 | 0.001368 | 0.0 | 2.15 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.002423 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 22 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 : 21206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21206 -330.20955 -330.20955 91.359665 -66.838023 83.423621 257.4934 -330.20955 0 21216 -330.21093 -330.21093 47.28292 37.490967 8.6780565 95.679736 -330.21093 0 Loop time of 0.0604169 on 1 procs for 10 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.209550448 -330.210926867 -330.210926867 Force two-norm initial, final = 0.37642 0.14854 Force max component initial, final = 0.319412 0.118683 Final line search alpha, max atom move = 4.53874e-07 5.38672e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023343 | 0.023343 | 0.023343 | 0.0 | 38.64 Neigh | 0.034183 | 0.034183 | 0.034183 | 0.0 | 56.58 Comm | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.04 Other | | 0.002016 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21216 -330.19528 -330.19528 118.5637 11.822333 42.128924 301.73983 -330.19528 0 21277 -330.19797 -330.19797 26.661727 62.737261 -12.378233 29.626152 -330.19797 0 Loop time of 0.111508 on 1 procs for 61 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.195277446 -330.197970424 -330.197970424 Force two-norm initial, final = 0.387973 0.0890609 Force max component initial, final = 0.374326 0.077843 Final line search alpha, max atom move = 9.82273e-07 7.6463e-08 Iterations, force evaluations = 61 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062165 | 0.062165 | 0.062165 | 0.0 | 55.75 Neigh | 0.03982 | 0.03982 | 0.03982 | 0.0 | 35.71 Comm | 0.0035007 | 0.0035007 | 0.0035007 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.08 Other | | 0.005937 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 60 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 : 21277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21277 -330.19349 -330.19349 62.048165 60.426582 1.8861367 123.83178 -330.19349 0 21300 -330.19364 -330.19364 -7.4141265 -29.575614 -26.536347 33.869582 -330.19364 0 21302 -330.19364 -330.19364 31.626409 26.693909 26.645904 41.539415 -330.19364 0 Loop time of 0.0490038 on 1 procs for 25 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.193494824 -330.193640513 -330.193640513 Force two-norm initial, final = 0.174015 0.0716571 Force max component initial, final = 0.153637 0.0515363 Final line search alpha, max atom move = 1.98084e-06 1.02085e-07 Iterations, force evaluations = 25 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033445 | 0.033445 | 0.033445 | 0.0 | 68.25 Neigh | 0.01054 | 0.01054 | 0.01054 | 0.0 | 21.51 Comm | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 3.59 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.07 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.003191 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 21302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21302 -330.19985 -330.19985 33.950311 47.804324 23.367744 30.678866 -330.19985 0 21325 -330.19985 -330.19985 25.294484 38.171045 15.319784 22.392624 -330.19985 0 Loop time of 0.0701299 on 1 procs for 23 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.199850055 -330.19985041 -330.19985041 Force two-norm initial, final = 0.077833 0.0602196 Force max component initial, final = 0.0593126 0.0473604 Final line search alpha, max atom move = 3.22185e-06 1.52588e-07 Iterations, force evaluations = 23 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061299 | 0.061299 | 0.061299 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020738 | 0.0020738 | 0.0020738 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.11 Other | | 0.006683 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21325 -330.21603 -330.21603 -5.7487261 78.598951 -4.5993077 -91.245822 -330.21603 0 21327 -330.21606 -330.21606 13.866131 11.121793 3.6106733 26.865927 -330.21606 0 Loop time of 0.014663 on 1 procs for 2 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.216032943 -330.216058671 -330.216058671 Force two-norm initial, final = 0.158181 0.0624019 Force max component initial, final = 0.113213 0.0333368 Final line search alpha, max atom move = 2.69181e-06 8.97363e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01238 | 0.01238 | 0.01238 | 0.0 | 84.43 Neigh | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 5.10 Comm | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.08 Other | | 0.001096 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21327 -330.2405 -330.2405 -49.849354 61.142591 -31.410155 -179.2805 -330.2405 0 21336 -330.24144 -330.24144 15.5071 -13.132328 23.576528 36.0771 -330.24144 0 Loop time of 0.0275972 on 1 procs for 9 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.240502644 -330.241444324 -330.241444324 Force two-norm initial, final = 0.26865 0.0666334 Force max component initial, final = 0.222437 0.0447649 Final line search alpha, max atom move = 2.63256e-06 1.17846e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020556 | 0.020556 | 0.020556 | 0.0 | 74.48 Neigh | 0.0040555 | 0.0040555 | 0.0040555 | 0.0 | 14.70 Comm | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002034 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21336 -330.27316 -330.27316 -79.588724 41.624403 -29.254911 -251.13567 -330.27316 0 21346 -330.27409 -330.27409 30.759189 34.693009 30.170124 27.414433 -330.27409 0 Loop time of 0.033767 on 1 procs for 10 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.273158456 -330.274090846 -330.274090846 Force two-norm initial, final = 0.336476 0.0808659 Force max component initial, final = 0.311561 0.0430325 Final line search alpha, max atom move = 1.17183e-06 5.04267e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023717 | 0.023717 | 0.023717 | 0.0 | 70.24 Neigh | 0.0062401 | 0.0062401 | 0.0062401 | 0.0 | 18.48 Comm | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002581 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21346 -330.31061 -330.31061 -88.552675 87.35519 -39.361145 -313.65207 -330.31061 0 21364 -330.31225 -330.31225 80.283135 48.285827 56.458745 136.10483 -330.31225 0 Loop time of 0.0595529 on 1 procs for 18 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.310611586 -330.312252316 -330.312252316 Force two-norm initial, final = 0.432116 0.202611 Force max component initial, final = 0.389072 0.168857 Final line search alpha, max atom move = 2.25913e-07 3.8147e-08 Iterations, force evaluations = 18 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039236 | 0.039236 | 0.039236 | 0.0 | 65.88 Neigh | 0.013868 | 0.013868 | 0.013868 | 0.0 | 23.29 Comm | 0.0022817 | 0.0022817 | 0.0022817 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.16 Other | | 0.00407 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 21364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21364 -330.35174 -330.35174 -54.371118 99.161346 -30.611267 -231.66343 -330.35174 0 21400 -330.35532 -330.35532 -5.9361819 -5.9795263 -0.129694 -11.699325 -330.35532 0 21412 -330.35545 -330.35545 26.506536 4.7306704 29.523008 45.265931 -330.35545 0 Loop time of 0.0843558 on 1 procs for 48 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.351744969 -330.355453785 -330.355453785 Force two-norm initial, final = 0.353844 0.0703135 Force max component initial, final = 0.287315 0.0561441 Final line search alpha, max atom move = 2.18961e-06 1.22934e-07 Iterations, force evaluations = 48 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056886 | 0.056886 | 0.056886 | 0.0 | 67.44 Neigh | 0.018393 | 0.018393 | 0.018393 | 0.0 | 21.80 Comm | 0.0030642 | 0.0030642 | 0.0030642 | 0.0 | 3.63 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.08 Other | | 0.005929 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 21412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21412 -330.39672 -330.39672 -109.62001 69.470924 -76.65633 -321.67463 -330.39672 0 21439 -330.39815 -330.39815 0.41408385 -3.1051025 -39.499984 43.847338 -330.39815 0 Loop time of 0.0509539 on 1 procs for 27 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.396721803 -330.398150846 -330.398150846 Force two-norm initial, final = 0.43763 0.0871811 Force max component initial, final = 0.398908 0.0543831 Final line search alpha, max atom move = 1.4029e-06 7.62939e-08 Iterations, force evaluations = 27 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033943 | 0.033943 | 0.033943 | 0.0 | 66.62 Neigh | 0.011962 | 0.011962 | 0.011962 | 0.0 | 23.48 Comm | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.003107 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21439 -330.43591 -330.43591 -116.95215 87.377215 -160.32568 -277.90797 -330.43591 0 21483 -330.43783 -330.43783 49.773765 66.482924 38.184626 44.653746 -330.43783 0 Loop time of 0.0875931 on 1 procs for 44 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.435914507 -330.437830263 -330.437830263 Force two-norm initial, final = 0.421416 0.111777 Force max component initial, final = 0.34459 0.0824079 Final line search alpha, max atom move = 7.10211e-07 5.8527e-08 Iterations, force evaluations = 44 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061081 | 0.061081 | 0.061081 | 0.0 | 69.73 Neigh | 0.018939 | 0.018939 | 0.018939 | 0.0 | 21.62 Comm | 0.0027859 | 0.0027859 | 0.0027859 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.06 Other | | 0.004737 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21483 -330.46607 -330.46607 -30.286815 184.00489 -88.530041 -186.3353 -330.46607 0 21485 -330.46612 -330.46612 76.292044 98.003238 46.010596 84.862298 -330.46612 0 Loop time of 0.0257311 on 1 procs for 2 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.466066063 -330.466120028 -330.466120028 Force two-norm initial, final = 0.35244 0.189098 Force max component initial, final = 0.231007 0.12146 Final line search alpha, max atom move = 2.11888e-07 2.5736e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022357 | 0.022357 | 0.022357 | 0.0 | 86.89 Neigh | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 4.24 Comm | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 2.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001697 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21485 -330.47835 -330.47835 47.826535 224.19855 -69.401896 -11.317045 -330.47835 0 21496 -330.47923 -330.47923 31.846913 84.380787 28.889434 -17.72948 -330.47923 0 Loop time of 0.0486519 on 1 procs for 11 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.478352371 -330.479225422 -330.479225422 Force two-norm initial, final = 0.312193 0.119154 Force max component initial, final = 0.277919 0.104581 Final line search alpha, max atom move = 5.60527e-07 5.86203e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043573 | 0.043573 | 0.043573 | 0.0 | 89.56 Neigh | 0.0021818 | 0.0021818 | 0.0021818 | 0.0 | 4.48 Comm | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.06 Other | | 0.002083 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 21496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21496 -330.47173 -330.47173 65.945174 218.46186 -67.897586 47.271246 -330.47173 0 21497 -330.47173 -330.47173 65.945174 218.46186 -67.897586 47.271246 -330.47173 0 Loop time of 0.030709 on 1 procs for 1 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.471732308 -330.471732308 -330.471732308 Force two-norm initial, final = 0.293394 0.293394 Force max component initial, final = 0.27081 0.27081 Final line search alpha, max atom move = 1.40863e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029018 | 0.029018 | 0.029018 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.001256 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21497 -330.44182 -330.44182 167.2942 343.09188 -134.80562 293.59635 -330.44182 0 21500 -330.44194 -330.44194 78.892084 76.969087 83.925822 75.781342 -330.44194 0 21512 -330.44278 -330.44278 -3.8790944 2.0931367 -23.389659 9.6592388 -330.44278 0 Loop time of 0.063108 on 1 procs for 15 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.441816037 -330.442779718 -330.442779718 Force two-norm initial, final = 0.597636 0.03661 Force max component initial, final = 0.425303 0.0290074 Final line search alpha, max atom move = 5.2603e-06 1.52588e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04213 | 0.04213 | 0.04213 | 0.0 | 66.76 Neigh | 0.017764 | 0.017764 | 0.017764 | 0.0 | 28.15 Comm | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 1.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.04 Other | | 0.002107 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21512 -330.39171 -330.39171 151.26169 89.344198 -60.045475 424.48634 -330.39171 0 21531 -330.3937 -330.3937 66.934834 97.773435 66.960634 36.070433 -330.3937 0 Loop time of 0.094152 on 1 procs for 19 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.391713999 -330.393703344 -330.393703344 Force two-norm initial, final = 0.56719 0.154787 Force max component initial, final = 0.526293 0.121244 Final line search alpha, max atom move = 4.89692e-07 5.93724e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056423 | 0.056423 | 0.056423 | 0.0 | 59.93 Neigh | 0.033695 | 0.033695 | 0.033695 | 0.0 | 35.79 Comm | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.03 Other | | 0.002517 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21531 -330.32539 -330.32539 253.79555 122.64882 53.210936 585.52689 -330.32539 0 21545 -330.32842 -330.32842 38.986917 73.825956 32.742335 10.392459 -330.32842 0 Loop time of 0.0531459 on 1 procs for 14 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.325388053 -330.32842382 -330.32842382 Force two-norm initial, final = 0.772411 0.115396 Force max component initial, final = 0.726025 0.0915727 Final line search alpha, max atom move = 7.3147e-07 6.69827e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043085 | 0.043085 | 0.043085 | 0.0 | 81.07 Neigh | 0.0069795 | 0.0069795 | 0.0069795 | 0.0 | 13.13 Comm | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.001964 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 21545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21545 -330.24687 -330.24687 241.20478 28.729875 34.924417 659.96003 -330.24687 0 21570 -330.25333 -330.25333 42.033343 66.833341 24.009278 35.257408 -330.25333 0 Loop time of 0.106714 on 1 procs for 25 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.24686751 -330.25332766 -330.25332766 Force two-norm initial, final = 0.866 0.108298 Force max component initial, final = 0.818502 0.0829251 Final line search alpha, max atom move = 6.47498e-07 5.36938e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068146 | 0.068146 | 0.068146 | 0.0 | 63.86 Neigh | 0.033021 | 0.033021 | 0.033021 | 0.0 | 30.94 Comm | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.05 Other | | 0.003446 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 32 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 : 21570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21570 -330.16689 -330.16689 247.5856 -27.631863 38.972446 731.41621 -330.16689 0 21600 -330.17294 -330.17294 -15.76221 9.1550015 -44.914114 -11.527518 -330.17294 0 21615 -330.17398 -330.17398 30.805579 53.873545 3.5491616 34.994029 -330.17398 0 Loop time of 0.130493 on 1 procs for 45 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.16688614 -330.173977091 -330.173977091 Force two-norm initial, final = 0.948367 0.0858384 Force max component initial, final = 0.90733 0.0668654 Final line search alpha, max atom move = 1.317e-06 8.80615e-08 Iterations, force evaluations = 45 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08959 | 0.08959 | 0.08959 | 0.0 | 68.66 Neigh | 0.01861 | 0.01861 | 0.01861 | 0.0 | 14.26 Comm | 0.0022237 | 0.0022237 | 0.0022237 | 0.0 | 1.70 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Other | | 0.02001 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 21615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21615 -330.09059 -330.09059 242.25385 -41.477059 29.859929 738.37867 -330.09059 0 21675 -330.09577 -330.09577 17.680118 33.985608 18.553063 0.50168358 -330.09577 0 Loop time of 0.171506 on 1 procs for 60 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.090594647 -330.095771075 -330.095771075 Force two-norm initial, final = 0.947056 0.0521762 Force max component initial, final = 0.916211 0.0421921 Final line search alpha, max atom move = 3.78413e-06 1.59661e-07 Iterations, force evaluations = 60 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14083 | 0.14083 | 0.14083 | 0.0 | 82.11 Neigh | 0.021048 | 0.021048 | 0.021048 | 0.0 | 12.27 Comm | 0.0032132 | 0.0032132 | 0.0032132 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.04 Other | | 0.006349 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21675 -330.07281 -330.07281 91.618901 55.139552 -4.2173953 223.93455 -330.07281 0 21700 -330.07336 -330.07336 -24.027299 -2.0577806 -16.789974 -53.234142 -330.07336 0 21702 -330.07336 -330.07336 12.555223 25.342028 15.843927 -3.5202845 -330.07336 0 Loop time of 0.110897 on 1 procs for 27 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.07281136 -330.073362912 -330.073362912 Force two-norm initial, final = 0.2942 0.0433764 Force max component initial, final = 0.277947 0.0314578 Final line search alpha, max atom move = 4.97226e-06 1.56417e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07845 | 0.07845 | 0.07845 | 0.0 | 70.74 Neigh | 0.02622 | 0.02622 | 0.02622 | 0.0 | 23.64 Comm | 0.0024114 | 0.0024114 | 0.0024114 | 0.0 | 2.17 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.04 Other | | 0.003757 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 32 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 : 21702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21702 -329.99465 -329.99465 248.70369 -30.724249 54.794818 722.0405 -329.99465 0 21756 -330.00127 -330.00127 11.256316 7.9948698 8.5195784 17.254501 -330.00127 0 Loop time of 0.16201 on 1 procs for 54 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.994652215 -330.001272596 -330.001272596 Force two-norm initial, final = 0.934203 0.0363017 Force max component initial, final = 0.896282 0.0214153 Final line search alpha, max atom move = 7.09634e-06 1.5197e-07 Iterations, force evaluations = 54 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083293 | 0.083293 | 0.083293 | 0.0 | 51.41 Neigh | 0.070182 | 0.070182 | 0.070182 | 0.0 | 43.32 Comm | 0.0029097 | 0.0029097 | 0.0029097 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Other | | 0.005557 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 43 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21756 -329.93577 -329.93577 240.57717 -11.002225 51.449073 681.28468 -329.93577 0 21800 -329.94001 -329.94001 -2.536104 3.1933689 -3.0078937 -7.7937872 -329.94001 0 21806 -329.94011 -329.94011 -20.819161 -20.897467 -4.0089665 -37.551051 -329.94011 0 Loop time of 0.171667 on 1 procs for 50 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.935766623 -329.940106357 -329.940106357 Force two-norm initial, final = 0.873492 0.0611284 Force max component initial, final = 0.845968 0.0466208 Final line search alpha, max atom move = 3.13913e-06 1.46349e-07 Iterations, force evaluations = 50 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081661 | 0.081661 | 0.081661 | 0.0 | 47.57 Neigh | 0.06865 | 0.06865 | 0.06865 | 0.0 | 39.99 Comm | 0.0035191 | 0.0035191 | 0.0035191 | 0.0 | 2.05 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Other | | 0.01776 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 60 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 : 21806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21806 -329.88771 -329.88771 180.77134 -33.444129 36.896402 538.86174 -329.88771 0 21857 -329.89288 -329.89288 7.3537181 6.3675481 10.027771 5.6658356 -329.89288 0 Loop time of 0.178264 on 1 procs for 51 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.887710337 -329.892881406 -329.892881406 Force two-norm initial, final = 0.700372 0.0252384 Force max component initial, final = 0.669347 0.0124592 Final line search alpha, max atom move = 1.32499e-05 1.65084e-07 Iterations, force evaluations = 51 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092534 | 0.092534 | 0.092534 | 0.0 | 51.91 Neigh | 0.041662 | 0.041662 | 0.041662 | 0.0 | 23.37 Comm | 0.019402 | 0.019402 | 0.019402 | 0.0 | 10.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Other | | 0.0246 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 62 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 : 21857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21857 -329.85454 -329.85454 164.9845 -11.329287 43.966044 462.31675 -329.85454 0 21881 -329.85626 -329.85626 15.864411 15.195508 32.562808 -0.16508135 -329.85626 0 Loop time of 0.103898 on 1 procs for 24 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.854540034 -329.856259803 -329.856259803 Force two-norm initial, final = 0.593961 0.0574665 Force max component initial, final = 0.574419 0.0404686 Final line search alpha, max atom move = 2.72274e-06 1.10186e-07 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062781 | 0.062781 | 0.062781 | 0.0 | 60.43 Neigh | 0.036398 | 0.036398 | 0.036398 | 0.0 | 35.03 Comm | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.03 Other | | 0.002862 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 32 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 : 21881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21881 -329.82899 -329.82899 133.68798 -3.3919415 58.230621 346.22526 -329.82899 0 21900 -329.83028 -329.83028 184.20696 86.184073 323.12215 143.31466 -329.83028 0 21934 -329.83186 -329.83186 23.354418 36.430046 47.501825 -13.868617 -329.83186 0 Loop time of 0.185271 on 1 procs for 53 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.828986568 -329.831856505 -329.831856505 Force two-norm initial, final = 0.4483 0.0893486 Force max component initial, final = 0.430269 0.0590425 Final line search alpha, max atom move = 1.30474e-06 7.70353e-08 Iterations, force evaluations = 53 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1317 | 0.1317 | 0.1317 | 0.0 | 71.09 Neigh | 0.035132 | 0.035132 | 0.035132 | 0.0 | 18.96 Comm | 0.0030737 | 0.0030737 | 0.0030737 | 0.0 | 1.66 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.04 Other | | 0.01526 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21934 -329.81523 -329.81523 100.7169 24.742102 64.410377 212.99822 -329.81523 0 21941 -329.81561 -329.81561 39.215336 37.212233 33.581942 46.851831 -329.81561 0 Loop time of 0.0445099 on 1 procs for 7 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.815233026 -329.815613378 -329.815613378 Force two-norm initial, final = 0.289819 0.0916626 Force max component initial, final = 0.264747 0.058233 Final line search alpha, max atom move = 1.11972e-06 6.52048e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036721 | 0.036721 | 0.036721 | 0.0 | 82.50 Neigh | 0.0052979 | 0.0052979 | 0.0052979 | 0.0 | 11.90 Comm | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.05 Other | | 0.001603 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 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 : 21941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21941 -329.80754 -329.80754 79.038664 34.005516 41.369775 161.7407 -329.80754 0 21998 -329.80798 -329.80798 27.552809 47.760609 12.850986 22.046832 -329.80798 0 Loop time of 0.252549 on 1 procs for 57 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.807539506 -329.807981355 -329.807981355 Force two-norm initial, final = 0.217751 0.0718966 Force max component initial, final = 0.201053 0.0593756 Final line search alpha, max atom move = 0.0210524 0.00125 Iterations, force evaluations = 57 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18448 | 0.18448 | 0.18448 | 0.0 | 73.05 Neigh | 0.022615 | 0.022615 | 0.022615 | 0.0 | 8.95 Comm | 0.018283 | 0.018283 | 0.018283 | 0.0 | 7.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.05 Other | | 0.02704 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 26 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 : 21998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21998 -329.80795 -329.80795 28.337434 51.460233 10.998988 22.55308 -329.80795 0 22000 -329.80795 -329.80795 23.841578 46.009083 7.1094856 18.406165 -329.80795 0 22024 -329.80795 -329.80795 22.776669 44.691953 6.2072742 17.430781 -329.80795 0 Loop time of 0.143968 on 1 procs for 26 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.807950941 -329.807951214 -329.807951214 Force two-norm initial, final = 0.0754801 0.0651702 Force max component initial, final = 0.0639726 0.0555587 Final line search alpha, max atom move = 0.0224987 0.00125 Iterations, force evaluations = 26 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13612 | 0.13612 | 0.13612 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 1.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.06 Other | | 0.005936 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22024 -329.81561 -329.81561 -14.070451 55.244691 -5.1107243 -92.345319 -329.81561 0 22034 -329.81574 -329.81574 1.8043112 -4.397456 -3.4147739 13.225163 -329.81574 0 Loop time of 0.054908 on 1 procs for 10 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.815609858 -329.815743354 -329.815743354 Force two-norm initial, final = 0.14003 0.0262778 Force max component initial, final = 0.114799 0.0164419 Final line search alpha, max atom move = 9.28043e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033929 | 0.033929 | 0.033929 | 0.0 | 61.79 Neigh | 0.018136 | 0.018136 | 0.018136 | 0.0 | 33.03 Comm | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.05 Other | | 0.001884 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 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 : 22034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22034 -329.83126 -329.83126 -70.756923 13.548514 -23.86045 -201.95883 -329.83126 0 22044 -329.83158 -329.83158 18.502992 23.280626 17.772842 14.455509 -329.83158 0 Loop time of 0.0694211 on 1 procs for 10 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.831255681 -329.831580123 -329.831580123 Force two-norm initial, final = 0.261722 0.0498036 Force max component initial, final = 0.251058 0.0289361 Final line search alpha, max atom move = 3.93334e-06 1.13815e-07 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060659 | 0.060659 | 0.060659 | 0.0 | 87.38 Neigh | 0.0058868 | 0.0058868 | 0.0058868 | 0.0 | 8.48 Comm | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Other | | 0.001839 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22044 -329.85513 -329.85513 -86.865453 46.268864 -10.605006 -296.26022 -329.85513 0 22062 -329.85637 -329.85637 30.403734 34.301139 18.952751 37.957314 -329.85637 0 Loop time of 0.064693 on 1 procs for 18 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.855130338 -329.856370101 -329.856370101 Force two-norm initial, final = 0.388828 0.0784286 Force max component initial, final = 0.368245 0.0471825 Final line search alpha, max atom move = 1.21365e-06 5.72629e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042609 | 0.042609 | 0.042609 | 0.0 | 65.86 Neigh | 0.0061538 | 0.0061538 | 0.0061538 | 0.0 | 9.51 Comm | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.06 Other | | 0.01466 | | | 22.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 22062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22062 -329.88949 -329.88949 -112.56352 53.953344 -17.664572 -373.97933 -329.88949 0 22080 -329.89098 -329.89098 39.825651 31.632638 49.174489 38.669827 -329.89098 0 Loop time of 0.0656259 on 1 procs for 18 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.88949319 -329.890981124 -329.890981124 Force two-norm initial, final = 0.482353 0.102414 Force max component initial, final = 0.464763 0.0610998 Final line search alpha, max atom move = 7.70291e-07 4.70646e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040483 | 0.040483 | 0.040483 | 0.0 | 61.69 Neigh | 0.021182 | 0.021182 | 0.021182 | 0.0 | 32.28 Comm | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 2.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.05 Other | | 0.002444 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 28 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 : 22080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22080 -329.93441 -329.93441 -141.86817 39.379035 5.4177476 -470.40129 -329.93441 0 22100 -329.93657 -329.93657 -46.854533 -22.952735 -131.65622 14.045358 -329.93657 0 22111 -329.93706 -329.93706 66.701802 97.417544 38.474191 64.21367 -329.93706 0 Loop time of 0.0508709 on 1 procs for 31 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.934407983 -329.937063008 -329.937063008 Force two-norm initial, final = 0.599544 0.159843 Force max component initial, final = 0.584458 0.120999 Final line search alpha, max atom move = 3.15267e-07 3.8147e-08 Iterations, force evaluations = 31 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036861 | 0.036861 | 0.036861 | 0.0 | 72.46 Neigh | 0.0090258 | 0.0090258 | 0.0090258 | 0.0 | 17.74 Comm | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 3.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.08 Other | | 0.003224 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22111 -329.99049 -329.99049 -145.58986 97.507407 -9.2902855 -524.98672 -329.99049 0 22162 -329.99521 -329.99521 25.985292 27.858295 34.067405 16.030176 -329.99521 0 Loop time of 0.0924239 on 1 procs for 51 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.990485541 -329.995214203 -329.995214203 Force two-norm initial, final = 0.695343 0.0665513 Force max component initial, final = 0.652096 0.0423053 Final line search alpha, max atom move = 1.56961e-06 6.64028e-08 Iterations, force evaluations = 51 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058511 | 0.058511 | 0.058511 | 0.0 | 63.31 Neigh | 0.024467 | 0.024467 | 0.024467 | 0.0 | 26.47 Comm | 0.0034361 | 0.0034361 | 0.0034361 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.09 Other | | 0.005929 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 54 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 : 22162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22162 -330.05948 -330.05948 -200.62291 48.370763 -11.948973 -638.29053 -330.05948 0 22184 -330.06403 -330.06403 60.264667 83.954699 38.637951 58.201351 -330.06403 0 Loop time of 0.043515 on 1 procs for 22 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.059481959 -330.064034351 -330.064034351 Force two-norm initial, final = 0.824967 0.139545 Force max component initial, final = 0.792605 0.104201 Final line search alpha, max atom move = 5.37874e-07 5.6047e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029291 | 0.029291 | 0.029291 | 0.0 | 67.31 Neigh | 0.0097964 | 0.0097964 | 0.0097964 | 0.0 | 22.51 Comm | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002859 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 22184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22184 -330.13444 -330.13444 -159.75364 136.1513 0.53295612 -615.94517 -330.13444 0 22200 -330.13926 -330.13926 -362.5372 -420.95589 -123.96571 -542.69 -330.13926 0 22230 -330.14122 -330.14122 34.692081 -7.1417237 56.47486 54.743106 -330.14122 0 Loop time of 0.082387 on 1 procs for 46 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.134437276 -330.141217662 -330.141217662 Force two-norm initial, final = 0.818608 0.111891 Force max component initial, final = 0.764587 0.0700875 Final line search alpha, max atom move = 6.27062e-07 4.39492e-08 Iterations, force evaluations = 46 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050106 | 0.050106 | 0.050106 | 0.0 | 60.82 Neigh | 0.024016 | 0.024016 | 0.024016 | 0.0 | 29.15 Comm | 0.0031433 | 0.0031433 | 0.0031433 | 0.0 | 3.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.07 Other | | 0.005043 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22230 -330.21408 -330.21408 -180.35088 50.893828 29.83417 -621.78065 -330.21408 0 22295 -330.22259 -330.22259 38.548986 41.07673 33.020995 41.549231 -330.22259 0 Loop time of 0.108459 on 1 procs for 65 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.214082506 -330.222589313 -330.222589313 Force two-norm initial, final = 0.818931 0.100525 Force max component initial, final = 0.771606 0.0515723 Final line search alpha, max atom move = 9.83738e-07 5.07337e-08 Iterations, force evaluations = 65 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06954 | 0.06954 | 0.06954 | 0.0 | 64.12 Neigh | 0.027985 | 0.027985 | 0.027985 | 0.0 | 25.80 Comm | 0.0041122 | 0.0041122 | 0.0041122 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.07 Other | | 0.006751 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 66 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 : 22295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22295 -330.2954 -330.2954 -182.2978 63.243528 22.777669 -632.91461 -330.2954 0 22300 -330.29796 -330.29796 -218.88416 -181.54832 385.19517 -860.29933 -330.29796 0 22313 -330.29984 -330.29984 43.122402 39.33561 38.219896 51.811699 -330.29984 0 Loop time of 0.071959 on 1 procs for 18 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.295401039 -330.299836725 -330.299836725 Force two-norm initial, final = 0.817538 0.112641 Force max component initial, final = 0.785172 0.0642937 Final line search alpha, max atom move = 7.59869e-07 4.88548e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056922 | 0.056922 | 0.056922 | 0.0 | 79.10 Neigh | 0.010143 | 0.010143 | 0.010143 | 0.0 | 14.10 Comm | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 2.26 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.11 Other | | 0.003171 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22313 -330.36505 -330.36505 -177.21668 -6.020334 45.100593 -570.73029 -330.36505 0 22399 -330.37542 -330.37542 12.580062 29.657499 -3.8956919 11.978379 -330.37542 0 Loop time of 0.254973 on 1 procs for 86 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.365052691 -330.375423767 -330.375423767 Force two-norm initial, final = 0.736584 0.0545934 Force max component initial, final = 0.707829 0.0367652 Final line search alpha, max atom move = 4.03814e-06 1.48463e-07 Iterations, force evaluations = 86 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12371 | 0.12371 | 0.12371 | 0.0 | 48.52 Neigh | 0.089512 | 0.089512 | 0.089512 | 0.0 | 35.11 Comm | 0.020868 | 0.020868 | 0.020868 | 0.0 | 8.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.04 Other | | 0.02078 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22399 -330.43143 -330.43143 -199.78773 -85.943644 29.783295 -543.20284 -330.43143 0 22400 -330.43158 -330.43158 149.34108 198.59849 265.05133 -15.626577 -330.43158 0 22414 -330.43408 -330.43408 50.307546 108.0892 4.7209924 38.112447 -330.43408 0 Loop time of 0.079998 on 1 procs for 15 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431432334 -330.434084462 -330.434084462 Force two-norm initial, final = 0.705462 0.148631 Force max component initial, final = 0.67351 0.133983 Final line search alpha, max atom move = 2.84716e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056505 | 0.056505 | 0.056505 | 0.0 | 70.63 Neigh | 0.019813 | 0.019813 | 0.019813 | 0.0 | 24.77 Comm | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 1.35 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.04 Other | | 0.002554 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22414 -330.47229 -330.47229 -120.83322 -57.479267 68.574623 -373.59503 -330.47229 0 22491 -330.47554 -330.47554 14.34199 12.02119 11.783149 19.221631 -330.47554 0 Loop time of 0.239925 on 1 procs for 77 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.472290351 -330.475539785 -330.475539785 Force two-norm initial, final = 0.49922 0.039932 Force max component initial, final = 0.463087 0.0238304 Final line search alpha, max atom move = 6.40309e-06 1.52588e-07 Iterations, force evaluations = 77 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15671 | 0.15671 | 0.15671 | 0.0 | 65.32 Neigh | 0.05427 | 0.05427 | 0.05427 | 0.0 | 22.62 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 8.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Other | | 0.008452 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22491 -330.4937 -330.4937 -92.53659 -175.29556 115.42113 -217.73535 -330.4937 0 22500 -330.49418 -330.49418 -3.053369 18.797457 -32.708955 4.7513906 -330.49418 0 22537 -330.49476 -330.49476 8.0674216 2.7343567 13.755096 7.7128118 -330.49476 0 Loop time of 0.147302 on 1 procs for 46 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.493703688 -330.494757929 -330.494757929 Force two-norm initial, final = 0.383673 0.0295331 Force max component initial, final = 0.269849 0.0170419 Final line search alpha, max atom move = 8.95369e-06 1.52588e-07 Iterations, force evaluations = 46 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098228 | 0.098228 | 0.098228 | 0.0 | 66.68 Neigh | 0.041435 | 0.041435 | 0.041435 | 0.0 | 28.13 Comm | 0.0025594 | 0.0025594 | 0.0025594 | 0.0 | 1.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Other | | 0.004994 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 22537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22537 -330.49137 -330.49137 -20.825773 -181.45447 151.40963 -32.432477 -330.49137 0 22539 -330.49144 -330.49144 60.495739 44.713062 71.803615 64.970539 -330.49144 0 Loop time of 0.0438581 on 1 procs for 2 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.49137207 -330.491437909 -330.491437909 Force two-norm initial, final = 0.29654 0.134222 Force max component initial, final = 0.22486 0.088955 Final line search alpha, max atom move = 6.14795e-07 5.46891e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041978 | 0.041978 | 0.041978 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.00142 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22539 -330.46913 -330.46913 106.18386 -117.58229 227.81982 208.31403 -330.46913 0 22548 -330.46945 -330.46945 13.955022 -23.461991 35.746917 29.580139 -330.46945 0 Loop time of 0.0590241 on 1 procs for 9 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.469125698 -330.469451179 -330.469451179 Force two-norm initial, final = 0.414638 0.0693531 Force max component initial, final = 0.282293 0.0442901 Final line search alpha, max atom move = 1.55127e-06 6.87061e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019653 | 0.019653 | 0.019653 | 0.0 | 33.30 Neigh | 0.004319 | 0.004319 | 0.004319 | 0.0 | 7.32 Comm | 0.017035 | 0.017035 | 0.017035 | 0.0 | 28.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.04 Other | | 0.01799 | | | 30.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 10 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 : 22548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22548 -330.43372 -330.43372 122.20563 -150.39782 195.15731 321.8574 -330.43372 0 22566 -330.43465 -330.43465 71.203899 39.312927 22.034687 152.26408 -330.43465 0 Loop time of 0.062531 on 1 procs for 18 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.433719136 -330.434649547 -330.434649547 Force two-norm initial, final = 0.512466 0.19776 Force max component initial, final = 0.398852 0.188674 Final line search alpha, max atom move = 2.21012e-07 4.16992e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049734 | 0.049734 | 0.049734 | 0.0 | 79.54 Neigh | 0.0084298 | 0.0084298 | 0.0084298 | 0.0 | 13.48 Comm | 0.001477 | 0.001477 | 0.001477 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.002858 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 22566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22566 -330.39186 -330.39186 224.14568 -50.277537 174.43692 548.27765 -330.39186 0 22587 -330.39375 -330.39375 3.9830035 9.5672751 13.090989 -10.709254 -330.39375 0 Loop time of 0.0618892 on 1 procs for 21 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.39186256 -330.393745142 -330.393745142 Force two-norm initial, final = 0.730776 0.0407476 Force max component initial, final = 0.679478 0.0162269 Final line search alpha, max atom move = 5.00086e-06 8.11484e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051719 | 0.051719 | 0.051719 | 0.0 | 83.57 Neigh | 0.0064483 | 0.0064483 | 0.0064483 | 0.0 | 10.42 Comm | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Other | | 0.002484 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 22587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22587 -330.35051 -330.35051 173.71824 -55.649115 149.16524 427.63859 -330.35051 0 22600 -330.35218 -330.35218 183.6772 102.74603 292.63751 155.64807 -330.35218 0 22601 -330.35218 -330.35218 183.6772 102.74603 292.63751 155.64807 -330.35218 0 Loop time of 0.0689189 on 1 procs for 14 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.350508424 -330.35217956 -330.35217956 Force two-norm initial, final = 0.58186 0.432107 Force max component initial, final = 0.530094 0.36281 Final line search alpha, max atom move = 3.77685e-08 1.37028e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037612 | 0.037612 | 0.037612 | 0.0 | 54.57 Neigh | 0.0069921 | 0.0069921 | 0.0069921 | 0.0 | 10.15 Comm | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 1.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.05 Other | | 0.02304 | | | 33.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22601 -330.31158 -330.31158 350.47178 43.822878 412.72284 594.86962 -330.31158 0 22615 -330.31403 -330.31403 56.564126 58.985264 105.42683 5.2802843 -330.31403 0 Loop time of 0.069243 on 1 procs for 14 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.311584991 -330.314032026 -330.314032026 Force two-norm initial, final = 0.914567 0.167408 Force max component initial, final = 0.737396 0.130708 Final line search alpha, max atom move = 2.65695e-07 3.47284e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025434 | 0.025434 | 0.025434 | 0.0 | 36.73 Neigh | 0.0076623 | 0.0076623 | 0.0076623 | 0.0 | 11.07 Comm | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.04 Other | | 0.03475 | | | 50.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22615 -330.27963 -330.27963 202.304 3.8003754 204.98402 398.1276 -330.27963 0 22643 -330.28318 -330.28318 60.264122 23.220847 43.222947 114.34857 -330.28318 0 Loop time of 0.136431 on 1 procs for 28 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.279630265 -330.283178553 -330.283178553 Force two-norm initial, final = 0.584589 0.159004 Force max component initial, final = 0.493666 0.14179 Final line search alpha, max atom move = 2.41126e-07 3.41893e-08 Iterations, force evaluations = 28 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099272 | 0.099272 | 0.099272 | 0.0 | 72.76 Neigh | 0.014565 | 0.014565 | 0.014565 | 0.0 | 10.68 Comm | 0.0023158 | 0.0023158 | 0.0023158 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Other | | 0.02022 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 35 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 : 22643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22643 -330.25847 -330.25847 172.70968 -18.607074 116.32689 420.40922 -330.25847 0 22664 -330.25977 -330.25977 46.901125 25.536647 106.58521 8.5815236 -330.25977 0 Loop time of 0.0687339 on 1 procs for 21 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.258472234 -330.259771999 -330.259771999 Force two-norm initial, final = 0.549123 0.144615 Force max component initial, final = 0.521382 0.132217 Final line search alpha, max atom move = 5.11956e-07 6.76894e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056129 | 0.056129 | 0.056129 | 0.0 | 81.66 Neigh | 0.0085409 | 0.0085409 | 0.0085409 | 0.0 | 12.43 Comm | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.002641 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 22 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 : 22664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22664 -330.24503 -330.24503 124.61368 1.2491514 153.99289 218.59899 -330.24503 0 22665 -330.24503 -330.24503 124.61368 1.2491514 153.99289 218.59899 -330.24503 0 Loop time of 0.031436 on 1 procs for 1 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.245028383 -330.245028383 -330.245028383 Force two-norm initial, final = 0.336867 0.336867 Force max component initial, final = 0.27114 0.27114 Final line search alpha, max atom move = 7.03454e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029117 | 0.029117 | 0.029117 | 0.0 | 92.62 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 2.24 Comm | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.001163 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 22665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22665 -330.24055 -330.24055 167.64386 -0.62018305 174.51189 329.03987 -330.24055 0 22674 -330.24129 -330.24129 15.10268 -49.42813 47.281664 47.454506 -330.24129 0 Loop time of 0.063086 on 1 procs for 9 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.240548994 -330.241286062 -330.241286062 Force two-norm initial, final = 0.468541 0.12787 Force max component initial, final = 0.408126 0.0613188 Final line search alpha, max atom move = 4.77735e-07 2.92942e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056423 | 0.056423 | 0.056423 | 0.0 | 89.44 Neigh | 0.0029461 | 0.0029461 | 0.0029461 | 0.0 | 4.67 Comm | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.04 Other | | 0.002695 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 22674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22674 -330.24759 -330.24759 20.053975 -26.387981 40.079361 46.470546 -330.24759 0 22675 -330.24759 -330.24759 20.053975 -26.387981 40.079361 46.470546 -330.24759 0 Loop time of 0.0383191 on 1 procs for 1 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.247585379 -330.247585379 -330.247585379 Force two-norm initial, final = 0.118541 0.118541 Force max component initial, final = 0.0576499 0.0576499 Final line search alpha, max atom move = 6.617e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035887 | 0.035887 | 0.035887 | 0.0 | 93.65 Neigh | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 2.05 Comm | 0.000453 | 0.000453 | 0.000453 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.04 Other | | 0.001178 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22675 -330.26354 -330.26354 -11.173595 15.523672 7.639023 -56.68348 -330.26354 0 22682 -330.26446 -330.26446 58.666155 129.03723 69.874925 -22.913693 -330.26446 0 Loop time of 0.0504851 on 1 procs for 7 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.263535414 -330.264456786 -330.264456786 Force two-norm initial, final = 0.142478 0.188457 Force max component initial, final = 0.0703198 0.160085 Final line search alpha, max atom move = 2.05556e-07 3.29065e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017752 | 0.017752 | 0.017752 | 0.0 | 35.16 Neigh | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 3.60 Comm | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Other | | 0.0302 | | | 59.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22682 -330.28918 -330.28918 -8.7518561 183.76407 13.423421 -223.44306 -330.28918 0 22684 -330.28926 -330.28926 18.895077 22.446392 -1.6885229 35.927362 -330.28926 0 Loop time of 0.0392962 on 1 procs for 2 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.289183288 -330.289255245 -330.289255245 Force two-norm initial, final = 0.367549 0.0926768 Force max component initial, final = 0.277173 0.0445765 Final line search alpha, max atom move = 8.96872e-07 3.99794e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030445 | 0.030445 | 0.030445 | 0.0 | 77.48 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 2.84 Comm | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.05 Other | | 0.007122 | | | 18.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22684 -330.31963 -330.31963 -78.833721 76.965918 -75.205092 -238.26199 -330.31963 0 22692 -330.32147 -330.32147 -22.822808 -52.508644 -14.149755 -1.810026 -330.32147 0 Loop time of 0.0386119 on 1 procs for 8 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.319631955 -330.321473469 -330.321473469 Force two-norm initial, final = 0.366118 0.0888491 Force max component initial, final = 0.295546 0.0651178 Final line search alpha, max atom move = 9.45217e-07 6.15504e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018383 | 0.018383 | 0.018383 | 0.0 | 47.61 Neigh | 0.017649 | 0.017649 | 0.017649 | 0.0 | 45.71 Comm | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.001723 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 22692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22692 -330.3566 -330.3566 -145.72065 1.0053125 -106.4795 -331.68776 -330.3566 0 22700 -330.35837 -330.35837 -22.004006 4.3642971 -48.447587 -21.928729 -330.35837 0 22702 -330.35838 -330.35838 38.928066 48.664897 29.005025 39.114276 -330.35838 0 Loop time of 0.0585752 on 1 procs for 10 steps with 116 atoms 34.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.356602719 -330.358382663 -330.358382663 Force two-norm initial, final = 0.458586 0.104693 Force max component initial, final = 0.411401 0.0603452 Final line search alpha, max atom move = 5.66471e-07 3.41838e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054715 | 0.054715 | 0.054715 | 0.0 | 93.41 Neigh | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 2.50 Comm | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 1.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.05 Other | | 0.001628 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22702 -330.39578 -330.39578 -96.498118 101.56455 -79.664159 -311.39474 -330.39578 0 22723 -330.39826 -330.39826 42.442479 53.268608 32.621964 41.436864 -330.39826 0 Loop time of 0.0878701 on 1 procs for 21 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.395783201 -330.398261612 -330.398261612 Force two-norm initial, final = 0.445858 0.107177 Force max component initial, final = 0.386154 0.0660392 Final line search alpha, max atom move = 7.99839e-07 5.28207e-08 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06381 | 0.06381 | 0.06381 | 0.0 | 72.62 Neigh | 0.0069778 | 0.0069778 | 0.0069778 | 0.0 | 7.94 Comm | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.06 Other | | 0.01547 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 22723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22723 -330.43594 -330.43594 -90.112791 120.48715 -93.353052 -297.47247 -330.43594 0 22738 -330.43733 -330.43733 96.491471 86.383805 81.696476 121.39413 -330.43733 0 Loop time of 0.087647 on 1 procs for 15 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.435939941 -330.437334122 -330.437334122 Force two-norm initial, final = 0.427068 0.214418 Force max component initial, final = 0.368832 0.15053 Final line search alpha, max atom move = 2.07555e-07 3.12432e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048914 | 0.048914 | 0.048914 | 0.0 | 55.81 Neigh | 0.0088794 | 0.0088794 | 0.0088794 | 0.0 | 10.13 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 15.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.05 Other | | 0.01595 | | | 18.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 22738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22738 -330.46934 -330.46934 -8.1211857 180.53847 -52.315287 -152.58674 -330.46934 0 22754 -330.47095 -330.47095 47.093265 67.428784 36.490102 37.36091 -330.47095 0 Loop time of 0.0662239 on 1 procs for 16 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.469342068 -330.47094601 -330.47094601 Force two-norm initial, final = 0.325117 0.112441 Force max component initial, final = 0.223805 0.0835682 Final line search alpha, max atom move = 7.9647e-07 6.65596e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04014 | 0.04014 | 0.04014 | 0.0 | 60.61 Neigh | 0.0055225 | 0.0055225 | 0.0055225 | 0.0 | 8.34 Comm | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.05 Other | | 0.01913 | | | 28.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22754 -330.49242 -330.49242 -11.415432 199.16966 -100.79491 -132.62104 -330.49242 0 22756 -330.49247 -330.49247 34.40226 32.743139 11.099274 59.364366 -330.49247 0 Loop time of 0.052871 on 1 procs for 2 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.492422167 -330.492473489 -330.492473489 Force two-norm initial, final = 0.327194 0.103308 Force max component initial, final = 0.246885 0.0735958 Final line search alpha, max atom move = 1.1558e-06 8.50619e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04907 | 0.04907 | 0.04907 | 0.0 | 92.81 Neigh | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 2.13 Comm | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.05 Other | | 0.001983 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 22756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22756 -330.49687 -330.49687 37.764864 185.11671 -110.1153 38.293178 -330.49687 0 22759 -330.49688 -330.49688 10.419781 130.79494 -110.08361 10.548014 -330.49688 0 Loop time of 0.055896 on 1 procs for 3 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.496872657 -330.496880892 -330.496880892 Force two-norm initial, final = 0.278282 0.221313 Force max component initial, final = 0.229455 0.162119 Final line search alpha, max atom move = 2.35302e-07 3.8147e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053002 | 0.053002 | 0.053002 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.05 Other | | 0.0022 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 22759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22759 -330.48058 -330.48058 82.594817 292.08307 -206.00736 161.70874 -330.48058 0 22763 -330.48063 -330.48063 16.520788 21.305503 21.136055 7.1208055 -330.48063 0 Loop time of 0.0336921 on 1 procs for 4 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.480580373 -330.480629278 -330.480629278 Force two-norm initial, final = 0.487686 0.0529237 Force max component initial, final = 0.362052 0.0264025 Final line search alpha, max atom move = 3.46744e-06 9.15489e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029881 | 0.029881 | 0.029881 | 0.0 | 88.69 Neigh | 0.001828 | 0.001828 | 0.001828 | 0.0 | 5.43 Comm | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.04 Other | | 0.001411 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22763 -330.4415 -330.4415 154.39832 168.51749 -46.278881 340.95635 -330.4415 0 22772 -330.44263 -330.44263 8.5172897 5.4461348 3.1476665 16.958068 -330.44263 0 Loop time of 0.0534329 on 1 procs for 9 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.441498668 -330.442630847 -330.442630847 Force two-norm initial, final = 0.493862 0.041526 Force max component initial, final = 0.422661 0.0210203 Final line search alpha, max atom move = 5.50578e-06 1.15733e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03362 | 0.03362 | 0.03362 | 0.0 | 62.92 Neigh | 0.017171 | 0.017171 | 0.017171 | 0.0 | 32.14 Comm | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Other | | 0.001724 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22772 -330.38264 -330.38264 193.34963 103.89919 -37.118625 513.26833 -330.38264 0 22793 -330.38539 -330.38539 5.3607808 3.2755562 4.1912908 8.6154955 -330.38539 0 Loop time of 0.108738 on 1 procs for 21 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.382639933 -330.385390192 -330.385390192 Force two-norm initial, final = 0.67702 0.02891 Force max component initial, final = 0.636359 0.01068 Final line search alpha, max atom move = 1.09463e-05 1.16906e-07 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089704 | 0.089704 | 0.089704 | 0.0 | 82.50 Neigh | 0.012648 | 0.012648 | 0.012648 | 0.0 | 11.63 Comm | 0.0020859 | 0.0020859 | 0.0020859 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.05 Other | | 0.004244 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 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 : 22793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22793 -330.30962 -330.30962 214.1823 30.343183 -14.127497 626.33121 -330.30962 0 22800 -330.31254 -330.31254 18.480699 62.020787 78.150493 -84.729184 -330.31254 0 22815 -330.31353 -330.31353 26.964679 -20.61548 102.51033 -1.0008108 -330.31353 0 Loop time of 0.098964 on 1 procs for 22 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.309621541 -330.313533227 -330.313533227 Force two-norm initial, final = 0.807154 0.131595 Force max component initial, final = 0.776688 0.127167 Final line search alpha, max atom move = 5.62408e-07 7.15199e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065714 | 0.065714 | 0.065714 | 0.0 | 66.40 Neigh | 0.028254 | 0.028254 | 0.028254 | 0.0 | 28.55 Comm | 0.0017467 | 0.0017467 | 0.0017467 | 0.0 | 1.76 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.04 Other | | 0.003182 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22815 -330.22706 -330.22706 245.22331 -65.516378 101.98704 699.19928 -330.22706 0 22839 -330.23274 -330.23274 101.51191 178.91033 58.332396 67.293014 -330.23274 0 Loop time of 0.119637 on 1 procs for 24 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.227061157 -330.232743942 -330.232743942 Force two-norm initial, final = 0.917307 0.2531 Force max component initial, final = 0.867226 0.222039 Final line search alpha, max atom move = 1.27354e-07 2.82775e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047651 | 0.047651 | 0.047651 | 0.0 | 39.83 Neigh | 0.049245 | 0.049245 | 0.049245 | 0.0 | 41.16 Comm | 0.018864 | 0.018864 | 0.018864 | 0.0 | 15.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.04 Other | | 0.003832 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 34 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 : 22839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22839 -330.14235 -330.14235 322.52952 86.262057 73.267841 808.05866 -330.14235 0 22900 -330.15079 -330.15079 -31.552411 -88.718126 8.4749965 -14.414105 -330.15079 0 22903 -330.1508 -330.1508 -1.2347295 -12.557534 6.4167001 2.4366456 -330.1508 0 Loop time of 0.236336 on 1 procs for 64 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.142348679 -330.150795863 -330.150795863 Force two-norm initial, final = 1.04695 0.0311673 Force max component initial, final = 1.00242 0.0155855 Final line search alpha, max atom move = 9.79041e-06 1.52588e-07 Iterations, force evaluations = 64 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19061 | 0.19061 | 0.19061 | 0.0 | 80.65 Neigh | 0.032729 | 0.032729 | 0.032729 | 0.0 | 13.85 Comm | 0.0046945 | 0.0046945 | 0.0046945 | 0.0 | 1.99 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Other | | 0.008179 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 70 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 : 22903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22903 -330.06443 -330.06443 225.7082 -103.87249 35.671937 745.32517 -330.06443 0 22953 -330.07006 -330.07006 30.329721 38.046653 34.762769 18.179742 -330.07006 0 Loop time of 0.184285 on 1 procs for 50 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.0644325 -330.070057417 -330.070057417 Force two-norm initial, final = 0.968906 0.08196 Force max component initial, final = 0.924935 0.0472406 Final line search alpha, max atom move = 1.42178e-06 6.71659e-08 Iterations, force evaluations = 50 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10361 | 0.10361 | 0.10361 | 0.0 | 56.22 Neigh | 0.069784 | 0.069784 | 0.069784 | 0.0 | 37.87 Comm | 0.0038733 | 0.0038733 | 0.0038733 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.05 Other | | 0.006934 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 22953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22953 -330.05012 -330.05012 97.689662 57.663489 20.856901 214.54859 -330.05012 0 22980 -330.05108 -330.05108 8.4177653 12.79595 21.163686 -8.7063397 -330.05108 0 Loop time of 0.0610371 on 1 procs for 27 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.050121903 -330.051081285 -330.051081285 Force two-norm initial, final = 0.292716 0.0446448 Force max component initial, final = 0.26632 0.0262744 Final line search alpha, max atom move = 5.87702e-06 1.54415e-07 Iterations, force evaluations = 27 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03625 | 0.03625 | 0.03625 | 0.0 | 59.39 Neigh | 0.018467 | 0.018467 | 0.018467 | 0.0 | 30.26 Comm | 0.0023983 | 0.0023983 | 0.0023983 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.07 Other | | 0.003877 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 40 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 : 22980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22980 -329.97138 -329.97138 257.20858 -36.787978 63.168672 745.24505 -329.97138 0 23000 -329.9771 -329.9771 -12.534446 22.239598 -62.292381 2.4494447 -329.9771 0 23029 -329.97879 -329.97879 20.535587 9.8214777 3.1105588 48.674725 -329.97879 0 Loop time of 0.0970118 on 1 procs for 49 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.971380022 -329.978793118 -329.978793118 Force two-norm initial, final = 0.967023 0.0696664 Force max component initial, final = 0.925177 0.0604192 Final line search alpha, max atom move = 1.9078e-06 1.15267e-07 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060903 | 0.060903 | 0.060903 | 0.0 | 62.78 Neigh | 0.025483 | 0.025483 | 0.025483 | 0.0 | 26.27 Comm | 0.0036945 | 0.0036945 | 0.0036945 | 0.0 | 3.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.07 Other | | 0.00683 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 49 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 : 23029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23029 -329.91319 -329.91319 258.90428 -4.0529352 46.970228 733.79554 -329.91319 0 23096 -329.91986 -329.91986 2.8616292 16.648126 -13.967653 5.904415 -329.91986 0 Loop time of 0.120084 on 1 procs for 67 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.91318862 -329.919862575 -329.919862575 Force two-norm initial, final = 0.942603 0.0375662 Force max component initial, final = 0.911261 0.0206844 Final line search alpha, max atom move = 7.37696e-06 1.52588e-07 Iterations, force evaluations = 67 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075627 | 0.075627 | 0.075627 | 0.0 | 62.98 Neigh | 0.031692 | 0.031692 | 0.031692 | 0.0 | 26.39 Comm | 0.0045321 | 0.0045321 | 0.0045321 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.07 Other | | 0.008149 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23096 -329.86911 -329.86911 206.31503 7.8301184 24.71426 586.40073 -329.86911 0 23100 -329.86947 -329.86947 -168.52745 -334.57508 -342.0262 171.01895 -329.86947 0 23155 -329.87398 -329.87398 33.578892 52.101093 40.443939 8.1916423 -329.87398 0 Loop time of 0.120384 on 1 procs for 59 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.869106456 -329.873978147 -329.873978147 Force two-norm initial, final = 0.754316 0.0942212 Force max component initial, final = 0.728472 0.0647468 Final line search alpha, max atom move = 1.17834e-06 7.62939e-08 Iterations, force evaluations = 59 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083821 | 0.083821 | 0.083821 | 0.0 | 69.63 Neigh | 0.024646 | 0.024646 | 0.024646 | 0.0 | 20.47 Comm | 0.0039265 | 0.0039265 | 0.0039265 | 0.0 | 3.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.08 Other | | 0.007866 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23155 -329.83692 -329.83692 189.73501 34.016501 70.182727 465.00581 -329.83692 0 23173 -329.83932 -329.83932 63.349374 22.765188 58.745972 108.53696 -329.83932 0 Loop time of 0.104037 on 1 procs for 18 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.836916063 -329.839321638 -329.839321638 Force two-norm initial, final = 0.608724 0.15838 Force max component initial, final = 0.577815 0.134864 Final line search alpha, max atom move = 3.35195e-07 4.52056e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059509 | 0.059509 | 0.059509 | 0.0 | 57.20 Neigh | 0.010939 | 0.010939 | 0.010939 | 0.0 | 10.51 Comm | 0.017392 | 0.017392 | 0.017392 | 0.0 | 16.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.04 Other | | 0.01615 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23173 -329.81357 -329.81357 173.98126 -0.41539222 78.408446 443.95072 -329.81357 0 23200 -329.81497 -329.81497 6.3548798 -6.5573252 -0.69419462 26.316159 -329.81497 0 23207 -329.81543 -329.81543 32.805396 37.409643 37.187307 23.819239 -329.81543 0 Loop time of 0.122119 on 1 procs for 34 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.8135747 -329.815428581 -329.815428581 Force two-norm initial, final = 0.569587 0.0918552 Force max component initial, final = 0.551758 0.0465076 Final line search alpha, max atom move = 1.12785e-06 5.24538e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080955 | 0.080955 | 0.080955 | 0.0 | 66.29 Neigh | 0.034302 | 0.034302 | 0.034302 | 0.0 | 28.09 Comm | 0.002557 | 0.002557 | 0.002557 | 0.0 | 2.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.05 Other | | 0.004219 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 40 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 : 23207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23207 -329.79988 -329.79988 101.85574 19.186257 48.588431 237.79254 -329.79988 0 23221 -329.80027 -329.80027 62.413228 22.855254 90.663143 73.721288 -329.80027 0 Loop time of 0.078094 on 1 procs for 14 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.799876989 -329.800274161 -329.800274161 Force two-norm initial, final = 0.309881 0.150449 Force max component initial, final = 0.295597 0.112715 Final line search alpha, max atom move = 3.15669e-07 3.55808e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050523 | 0.050523 | 0.050523 | 0.0 | 64.69 Neigh | 0.024241 | 0.024241 | 0.024241 | 0.0 | 31.04 Comm | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.03 Other | | 0.002097 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 20 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 : 23221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23221 -329.79282 -329.79282 96.185463 14.678172 94.886473 178.99174 -329.79282 0 23243 -329.79282 -329.79282 70.515736 -4.8399861 69.949166 146.43803 -329.79282 0 Loop time of 0.128657 on 1 procs for 22 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.792815254 -329.79281793 -329.79281793 Force two-norm initial, final = 0.256061 0.20627 Force max component initial, final = 0.222515 0.182047 Final line search alpha, max atom move = 0.0137327 0.0025 Iterations, force evaluations = 22 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070156 | 0.070156 | 0.070156 | 0.0 | 54.53 Neigh | 0.01917 | 0.01917 | 0.01917 | 0.0 | 14.90 Comm | 0.018878 | 0.018878 | 0.018878 | 0.0 | 14.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.05 Other | | 0.02039 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 23243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23243 -329.79296 -329.79296 70.314709 -1.0047886 67.4884 144.46052 -329.79296 0 23244 -329.79296 -329.79296 70.314709 -1.0047886 67.4884 144.46052 -329.79296 0 Loop time of 0.0485878 on 1 procs for 1 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.792958142 -329.792958142 -329.792958142 Force two-norm initial, final = 0.202748 0.202748 Force max component initial, final = 0.179592 0.179592 Final line search alpha, max atom move = 2.1241e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032786 | 0.032786 | 0.032786 | 0.0 | 67.48 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 2.18 Comm | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Other | | 0.01411 | | | 29.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 23244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23244 -329.80064 -329.80064 35.945392 14.095553 58.192704 35.547919 -329.80064 0 23245 -329.80064 -329.80064 35.945392 14.095553 58.192704 35.547919 -329.80064 0 Loop time of 0.0357678 on 1 procs for 1 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.800636925 -329.800636925 -329.800636925 Force two-norm initial, final = 0.0905683 0.0905683 Force max component initial, final = 0.0723445 0.0723445 Final line search alpha, max atom move = 1.05459e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033488 | 0.033488 | 0.033488 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.001722 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23245 -329.81579 -329.81579 -30.954849 38.879532 42.508307 -174.25239 -329.81579 0 23247 -329.81582 -329.81582 53.934962 63.176601 64.363205 34.26508 -329.81582 0 Loop time of 0.0539238 on 1 procs for 2 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.815785378 -329.81582058 -329.81582058 Force two-norm initial, final = 0.237663 0.136797 Force max component initial, final = 0.216629 0.0800058 Final line search alpha, max atom move = 4.0348e-07 3.22807e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050643 | 0.050643 | 0.050643 | 0.0 | 93.92 Neigh | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 1.37 Comm | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Other | | 0.001848 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 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 : 23247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23247 -329.83827 -329.83827 -45.541439 91.250218 41.136628 -269.01116 -329.83827 0 23272 -329.84033 -329.84033 18.353202 17.630797 13.636148 23.79266 -329.84033 0 Loop time of 0.124407 on 1 procs for 25 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.838268659 -329.840328241 -329.840328241 Force two-norm initial, final = 0.388399 0.0502133 Force max component initial, final = 0.334403 0.0295783 Final line search alpha, max atom move = 2.57939e-06 7.62939e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086364 | 0.086364 | 0.086364 | 0.0 | 69.42 Neigh | 0.030846 | 0.030846 | 0.030846 | 0.0 | 24.79 Comm | 0.0024552 | 0.0024552 | 0.0024552 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.05 Other | | 0.004684 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23272 -329.87283 -329.87283 -124.14631 38.090613 -19.172718 -391.35683 -329.87283 0 23291 -329.87409 -329.87409 34.420933 4.1138292 55.811148 43.337823 -329.87409 0 Loop time of 0.0913579 on 1 procs for 19 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.872826151 -329.874087339 -329.874087339 Force two-norm initial, final = 0.502211 0.0920655 Force max component initial, final = 0.486417 0.0693543 Final line search alpha, max atom move = 1.14313e-06 7.92809e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047529 | 0.047529 | 0.047529 | 0.0 | 52.02 Neigh | 0.038991 | 0.038991 | 0.038991 | 0.0 | 42.68 Comm | 0.001658 | 0.001658 | 0.001658 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Other | | 0.003142 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23291 -329.91611 -329.91611 -148.88203 7.8771343 14.379466 -468.9027 -329.91611 0 23300 -329.91791 -329.91791 34.114292 88.199948 92.899046 -78.756117 -329.91791 0 23318 -329.91878 -329.91878 47.420533 16.405504 15.669447 110.18665 -329.91878 0 Loop time of 0.13918 on 1 procs for 27 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.916106199 -329.918783193 -329.918783193 Force two-norm initial, final = 0.604068 0.146405 Force max component initial, final = 0.58267 0.13694 Final line search alpha, max atom move = 2.88189e-07 3.94647e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078727 | 0.078727 | 0.078727 | 0.0 | 56.56 Neigh | 0.0529 | 0.0529 | 0.0529 | 0.0 | 38.01 Comm | 0.0028303 | 0.0028303 | 0.0028303 | 0.0 | 2.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.05 Other | | 0.004635 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 38 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 : 23318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23318 -329.97176 -329.97176 -171.65212 10.49052 -32.470049 -492.97682 -329.97176 0 23329 -329.97411 -329.97411 35.506216 50.927778 46.103404 9.4874672 -329.97411 0 Loop time of 0.0876799 on 1 procs for 11 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.971762029 -329.97411294 -329.97411294 Force two-norm initial, final = 0.638249 0.119842 Force max component initial, final = 0.612406 0.0632431 Final line search alpha, max atom move = 6.0318e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045668 | 0.045668 | 0.045668 | 0.0 | 52.09 Neigh | 0.037285 | 0.037285 | 0.037285 | 0.0 | 42.52 Comm | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Other | | 0.003148 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 16 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 : 23329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23329 -330.03399 -330.03399 -193.25008 56.230108 -3.3012307 -632.67913 -330.03399 0 23394 -330.04651 -330.04651 47.903801 72.36604 55.362843 15.98252 -330.04651 0 Loop time of 0.231678 on 1 procs for 65 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.033988547 -330.046513292 -330.046513292 Force two-norm initial, final = 0.828769 0.117917 Force max component initial, final = 0.785743 0.0898243 Final line search alpha, max atom move = 8.49369e-07 7.62939e-08 Iterations, force evaluations = 65 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14707 | 0.14707 | 0.14707 | 0.0 | 63.48 Neigh | 0.055828 | 0.055828 | 0.055828 | 0.0 | 24.10 Comm | 0.0043216 | 0.0043216 | 0.0043216 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.04 Other | | 0.02436 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 53 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23394 -330.11896 -330.11896 -184.45772 122.36011 13.374914 -689.10819 -330.11896 0 23400 -330.12276 -330.12276 251.74433 207.3455 257.84544 290.04204 -330.12276 0 23468 -330.12587 -330.12587 26.228523 2.9059985 34.744221 41.035349 -330.12587 0 Loop time of 0.137023 on 1 procs for 74 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.118955493 -330.125873033 -330.125873033 Force two-norm initial, final = 0.901562 0.081731 Force max component initial, final = 0.855471 0.0509562 Final line search alpha, max atom move = 1.6062e-06 8.18459e-08 Iterations, force evaluations = 74 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089211 | 0.089211 | 0.089211 | 0.0 | 65.11 Neigh | 0.034381 | 0.034381 | 0.034381 | 0.0 | 25.09 Comm | 0.0048497 | 0.0048497 | 0.0048497 | 0.0 | 3.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.07 Other | | 0.008455 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23468 -330.20324 -330.20324 -205.77352 60.464764 5.5150748 -683.3004 -330.20324 0 23484 -330.2085 -330.2085 56.654971 29.722202 37.835159 102.40755 -330.2085 0 Loop time of 0.0428271 on 1 procs for 16 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.203241593 -330.208499618 -330.208499618 Force two-norm initial, final = 0.886347 0.148189 Force max component initial, final = 0.847985 0.127127 Final line search alpha, max atom move = 4.73214e-07 6.0158e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027636 | 0.027636 | 0.027636 | 0.0 | 64.53 Neigh | 0.010835 | 0.010835 | 0.010835 | 0.0 | 25.30 Comm | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Other | | 0.002765 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23484 -330.28353 -330.28353 -177.92249 46.280581 23.499048 -603.5471 -330.28353 0 23500 -330.28919 -330.28919 -34.410988 -4.4188348 -27.912521 -70.901609 -330.28919 0 23514 -330.29062 -330.29062 61.536292 69.896924 66.901979 47.809973 -330.29062 0 Loop time of 0.0693128 on 1 procs for 30 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.283525346 -330.2906234 -330.2906234 Force two-norm initial, final = 0.787645 0.146079 Force max component initial, final = 0.748756 0.0866676 Final line search alpha, max atom move = 3.12858e-07 2.71147e-08 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046877 | 0.046877 | 0.046877 | 0.0 | 67.63 Neigh | 0.014951 | 0.014951 | 0.014951 | 0.0 | 21.57 Comm | 0.002398 | 0.002398 | 0.002398 | 0.0 | 3.46 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.00501 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 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 : 23514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23514 -330.35986 -330.35986 -176.35938 18.498487 72.562339 -620.13898 -330.35986 0 23545 -330.36671 -330.36671 76.493889 116.00617 45.845982 67.629517 -330.36671 0 Loop time of 0.06882 on 1 procs for 31 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.359864652 -330.36670675 -330.36670675 Force two-norm initial, final = 0.814617 0.18216 Force max component initial, final = 0.769097 0.143807 Final line search alpha, max atom move = 1.8284e-07 2.62937e-08 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045787 | 0.045787 | 0.045787 | 0.0 | 66.53 Neigh | 0.015521 | 0.015521 | 0.015521 | 0.0 | 22.55 Comm | 0.0024712 | 0.0024712 | 0.0024712 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.08 Other | | 0.004985 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 23545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23545 -330.42557 -330.42557 -152.61603 -10.026372 75.590482 -523.41219 -330.42557 0 23600 -330.43453 -330.43453 72.747238 179.30923 49.973606 -11.041125 -330.43453 0 23620 -330.43511 -330.43511 64.887453 101.2461 29.781109 63.635146 -330.43511 0 Loop time of 0.132696 on 1 procs for 75 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.425569739 -330.43510698 -330.43510698 Force two-norm initial, final = 0.684856 0.155423 Force max component initial, final = 0.648935 0.125478 Final line search alpha, max atom move = 4.57159e-07 5.73633e-08 Iterations, force evaluations = 75 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085433 | 0.085433 | 0.085433 | 0.0 | 64.38 Neigh | 0.032974 | 0.032974 | 0.032974 | 0.0 | 24.85 Comm | 0.0048895 | 0.0048895 | 0.0048895 | 0.0 | 3.68 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.08 Other | | 0.00928 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 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 : 23620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23620 -330.48031 -330.48031 -136.24636 -86.501585 94.255186 -416.49267 -330.48031 0 23630 -330.4818 -330.4818 37.455841 42.535298 62.196002 7.636223 -330.4818 0 Loop time of 0.0294919 on 1 procs for 10 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.480309676 -330.481797953 -330.481797953 Force two-norm initial, final = 0.559921 0.112689 Force max component initial, final = 0.516231 0.077064 Final line search alpha, max atom move = 6.04118e-07 4.65558e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021862 | 0.021862 | 0.021862 | 0.0 | 74.13 Neigh | 0.004503 | 0.004503 | 0.004503 | 0.0 | 15.27 Comm | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.12 Other | | 0.002131 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23630 -330.50573 -330.50573 -99.121842 -168.01402 159.66563 -289.01714 -330.50573 0 23641 -330.50749 -330.50749 70.082337 23.783027 59.412328 127.05166 -330.50749 0 Loop time of 0.0700719 on 1 procs for 11 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.505728862 -330.507491146 -330.507491146 Force two-norm initial, final = 0.480079 0.189329 Force max component initial, final = 0.358164 0.157472 Final line search alpha, max atom move = 2.90856e-07 4.58017e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044325 | 0.044325 | 0.044325 | 0.0 | 63.26 Neigh | 0.021228 | 0.021228 | 0.021228 | 0.0 | 30.29 Comm | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.05 Other | | 0.003199 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23641 -330.51074 -330.51074 13.555381 -179.14791 193.89673 25.917325 -330.51074 0 23649 -330.51221 -330.51221 27.778829 24.663742 5.9455628 52.727182 -330.51221 0 Loop time of 0.0562692 on 1 procs for 8 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.510735938 -330.512208167 -330.512208167 Force two-norm initial, final = 0.33832 0.0992006 Force max component initial, final = 0.240243 0.0653302 Final line search alpha, max atom move = 6.89838e-07 4.50673e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052726 | 0.052726 | 0.052726 | 0.0 | 93.70 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 1.28 Comm | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.0021 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 23649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23649 -330.49637 -330.49637 54.747438 -151.55543 170.54677 145.25097 -330.49637 0 23654 -330.49646 -330.49646 32.515829 0.62843844 27.687448 69.2316 -330.49646 0 Loop time of 0.0531681 on 1 procs for 5 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.4963698 -330.496460225 -330.496460225 Force two-norm initial, final = 0.345872 0.124702 Force max component initial, final = 0.211305 0.0857733 Final line search alpha, max atom move = 4.44742e-07 3.8147e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034143 | 0.034143 | 0.034143 | 0.0 | 64.22 Neigh | 0.01556 | 0.01556 | 0.01556 | 0.0 | 29.27 Comm | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Other | | 0.002505 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 23654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23654 -330.46592 -330.46592 134.71556 -130.6968 204.90837 329.93509 -330.46592 0 23672 -330.4681 -330.4681 27.121077 28.069308 53.181767 0.11215679 -330.4681 0 Loop time of 0.0903978 on 1 procs for 18 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.465917698 -330.468101531 -330.468101531 Force two-norm initial, final = 0.532468 0.0834719 Force max component initial, final = 0.408794 0.0658918 Final line search alpha, max atom move = 1.37383e-06 9.05244e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031915 | 0.031915 | 0.031915 | 0.0 | 35.31 Neigh | 0.025425 | 0.025425 | 0.025425 | 0.0 | 28.13 Comm | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.04 Other | | 0.03136 | | | 34.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 23672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23672 -330.43041 -330.43041 180.36894 -55.525499 225.25743 371.37489 -330.43041 0 23682 -330.43165 -330.43165 13.918771 16.067068 37.718869 -12.029625 -330.43165 0 Loop time of 0.076715 on 1 procs for 10 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430410519 -330.431649725 -330.431649725 Force two-norm initial, final = 0.561302 0.0746591 Force max component initial, final = 0.460189 0.0467424 Final line search alpha, max atom move = 1.63222e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05372 | 0.05372 | 0.05372 | 0.0 | 70.03 Neigh | 0.018904 | 0.018904 | 0.018904 | 0.0 | 24.64 Comm | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.05 Other | | 0.002794 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23682 -330.39173 -330.39173 191.05437 -44.513641 199.50441 418.17236 -330.39173 0 23700 -330.39405 -330.39405 -278.13067 -340.48079 -327.60608 -166.30513 -330.39405 0 23703 -330.39413 -330.39413 34.821897 15.060899 21.410855 67.993938 -330.39413 0 Loop time of 0.0820549 on 1 procs for 21 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.391727624 -330.394132526 -330.394132526 Force two-norm initial, final = 0.595478 0.101143 Force max component initial, final = 0.518267 0.0842632 Final line search alpha, max atom move = 7.48697e-07 6.30876e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064918 | 0.064918 | 0.064918 | 0.0 | 79.12 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 14.06 Comm | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 2.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.05 Other | | 0.00369 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23703 -330.35716 -330.35716 207.30474 -37.588105 164.17492 495.3274 -330.35716 0 23730 -330.35914 -330.35914 10.115996 -3.8956203 37.113484 -2.8698769 -330.35914 0 Loop time of 0.0546501 on 1 procs for 27 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.357158594 -330.359143351 -330.359143351 Force two-norm initial, final = 0.659714 0.0534855 Force max component initial, final = 0.613996 0.0460155 Final line search alpha, max atom move = 3.31601e-06 1.52588e-07 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037334 | 0.037334 | 0.037334 | 0.0 | 68.32 Neigh | 0.011507 | 0.011507 | 0.011507 | 0.0 | 21.06 Comm | 0.0019174 | 0.0019174 | 0.0019174 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003846 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 23730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23730 -330.32763 -330.32763 161.26102 -53.99879 157.21454 380.56732 -330.32763 0 23744 -330.32904 -330.32904 22.960009 -18.10566 47.241535 39.744154 -330.32904 0 Loop time of 0.04812 on 1 procs for 14 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.327633748 -330.329043755 -330.329043755 Force two-norm initial, final = 0.531652 0.0938289 Force max component initial, final = 0.471841 0.0585801 Final line search alpha, max atom move = 1.30239e-06 7.62939e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033534 | 0.033534 | 0.033534 | 0.0 | 69.69 Neigh | 0.0089853 | 0.0089853 | 0.0089853 | 0.0 | 18.67 Comm | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003905 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 23744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23744 -330.30518 -330.30518 143.22242 -60.413424 140.20373 349.87694 -330.30518 0 23753 -330.30618 -330.30618 8.1624512 -1.0295858 1.7833821 23.733557 -330.30618 0 Loop time of 0.0381782 on 1 procs for 9 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.305178841 -330.306180044 -330.306180044 Force two-norm initial, final = 0.489951 0.0627821 Force max component initial, final = 0.433855 0.0294277 Final line search alpha, max atom move = 1.68346e-06 4.95405e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025983 | 0.025983 | 0.025983 | 0.0 | 68.06 Neigh | 0.0077758 | 0.0077758 | 0.0077758 | 0.0 | 20.37 Comm | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.002949 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23753 -330.29184 -330.29184 92.097368 -26.041181 61.883156 240.45013 -330.29184 0 23766 -330.29332 -330.29332 74.724781 43.46467 109.14681 71.562859 -330.29332 0 Loop time of 0.039566 on 1 procs for 13 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.291835472 -330.293321318 -330.293321318 Force two-norm initial, final = 0.320686 0.176851 Force max component initial, final = 0.298208 0.13538 Final line search alpha, max atom move = 2.25115e-07 3.04761e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027681 | 0.027681 | 0.027681 | 0.0 | 69.96 Neigh | 0.0072935 | 0.0072935 | 0.0072935 | 0.0 | 18.43 Comm | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.10 Other | | 0.00316 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 16 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 : 23766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23766 -330.28952 -330.28952 119.01773 43.150537 133.28113 180.62151 -330.28952 0 23782 -330.28982 -330.28982 27.97489 -23.54664 120.66941 -13.198096 -330.28982 0 Loop time of 0.061131 on 1 procs for 16 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.289524148 -330.289823978 -330.289823978 Force two-norm initial, final = 0.289968 0.157557 Force max component initial, final = 0.224014 0.149685 Final line search alpha, max atom move = 2.64439e-07 3.95826e-08 Iterations, force evaluations = 16 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041124 | 0.041124 | 0.041124 | 0.0 | 67.27 Neigh | 0.013034 | 0.013034 | 0.013034 | 0.0 | 21.32 Comm | 0.0022538 | 0.0022538 | 0.0022538 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.09 Other | | 0.004664 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 23782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23782 -330.2963 -330.2963 33.715949 1.0656393 109.0935 -9.0112942 -330.2963 0 23783 -330.2963 -330.2963 33.715949 1.0656393 109.0935 -9.0112942 -330.2963 0 Loop time of 0.019192 on 1 procs for 1 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.296301495 -330.296301495 -330.296301495 Force two-norm initial, final = 0.142286 0.142286 Force max component initial, final = 0.135315 0.135315 Final line search alpha, max atom move = 5.63824e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016721 | 0.016721 | 0.016721 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001898 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23783 -330.31218 -330.31218 1.0065873 45.147957 64.345826 -106.47402 -330.31218 0 23791 -330.3125 -330.3125 18.004248 34.991333 20.954786 -1.933375 -330.3125 0 Loop time of 0.026247 on 1 procs for 8 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.312177946 -330.312504481 -330.312504481 Force two-norm initial, final = 0.180639 0.0580938 Force max component initial, final = 0.132066 0.0434012 Final line search alpha, max atom move = 2.91683e-06 1.26594e-07 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020887 | 0.020887 | 0.020887 | 0.0 | 79.58 Neigh | 0.002243 | 0.002243 | 0.002243 | 0.0 | 8.55 Comm | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.12 Other | | 0.002257 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23791 -330.33643 -330.33643 -52.695076 89.743252 -53.230047 -194.59843 -330.33643 0 23800 -330.33681 -330.33681 -2.0589392 45.00766 3.3677149 -54.552193 -330.33681 0 23805 -330.33686 -330.33686 16.129272 5.8313999 18.718715 23.837701 -330.33686 0 Loop time of 0.063961 on 1 procs for 14 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.336429741 -330.336860592 -330.336860592 Force two-norm initial, final = 0.282969 0.0472495 Force max component initial, final = 0.241365 0.029569 Final line search alpha, max atom move = 4.65875e-06 1.37755e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041894 | 0.041894 | 0.041894 | 0.0 | 65.50 Neigh | 0.005764 | 0.005764 | 0.005764 | 0.0 | 9.01 Comm | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 1.91 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.01503 | | | 23.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 23805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23805 -330.36684 -330.36684 -88.555788 61.559117 -80.010419 -247.21606 -330.36684 0 23812 -330.36729 -330.36729 193.77297 184.60697 177.31506 219.39688 -330.36729 0 Loop time of 0.061023 on 1 procs for 7 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.366837372 -330.367288295 -330.367288295 Force two-norm initial, final = 0.341309 0.419817 Force max component initial, final = 0.306604 0.272101 Final line search alpha, max atom move = 4.83924e-08 1.31676e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040516 | 0.040516 | 0.040516 | 0.0 | 66.39 Neigh | 0.00436 | 0.00436 | 0.00436 | 0.0 | 7.14 Comm | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.01504 | | | 24.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 23812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23812 -330.4002 -330.4002 66.057591 234.21351 61.726478 -97.767217 -330.4002 0 23821 -330.4017 -330.4017 36.161873 -19.431602 18.831318 109.0859 -330.4017 0 Loop time of 0.079818 on 1 procs for 9 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.400201085 -330.401699874 -330.401699874 Force two-norm initial, final = 0.355025 0.149668 Force max component initial, final = 0.290396 0.135285 Final line search alpha, max atom move = 2.94104e-07 3.97877e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069265 | 0.069265 | 0.069265 | 0.0 | 86.78 Neigh | 0.0064681 | 0.0064681 | 0.0064681 | 0.0 | 8.10 Comm | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.03 Other | | 0.00281 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23821 -330.43611 -330.43611 -102.13218 30.043935 -112.95579 -223.48469 -330.43611 0 23838 -330.43819 -330.43819 38.201495 15.329866 62.604013 36.670607 -330.43819 0 Loop time of 0.0635931 on 1 procs for 17 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436109991 -330.438191804 -330.438191804 Force two-norm initial, final = 0.339489 0.0990712 Force max component initial, final = 0.277097 0.0776192 Final line search alpha, max atom move = 7.29907e-07 5.66548e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052212 | 0.052212 | 0.052212 | 0.0 | 82.10 Neigh | 0.0070693 | 0.0070693 | 0.0070693 | 0.0 | 11.12 Comm | 0.001374 | 0.001374 | 0.001374 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.07 Other | | 0.002893 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23838 -330.4714 -330.4714 -90.683612 81.293405 -82.224145 -271.12009 -330.4714 0 23866 -330.47278 -330.47278 1.3554255 -6.5412739 0.63537699 9.9721733 -330.47278 0 Loop time of 0.0658488 on 1 procs for 28 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.471396788 -330.472778648 -330.472778648 Force two-norm initial, final = 0.382868 0.0281846 Force max component initial, final = 0.33611 0.012364 Final line search alpha, max atom move = 1.52588e-05 1.88659e-07 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044694 | 0.044694 | 0.044694 | 0.0 | 67.87 Neigh | 0.013565 | 0.013565 | 0.013565 | 0.0 | 20.60 Comm | 0.002399 | 0.002399 | 0.002399 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.09 Other | | 0.005135 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23866 -330.49963 -330.49963 -92.124159 94.879473 -149.14172 -222.11023 -330.49963 0 23877 -330.50022 -330.50022 44.74916 32.138934 29.028278 73.08027 -330.50022 0 Loop time of 0.0373051 on 1 procs for 11 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.499633069 -330.500222977 -330.500222977 Force two-norm initial, final = 0.364041 0.111738 Force max component initial, final = 0.275325 0.0905958 Final line search alpha, max atom move = 8.62844e-07 7.817e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02668 | 0.02668 | 0.02668 | 0.0 | 71.52 Neigh | 0.0061944 | 0.0061944 | 0.0061944 | 0.0 | 16.60 Comm | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.003073 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23877 -330.5147 -330.5147 9.6302897 177.07744 -113.46535 -34.721212 -330.5147 0 23884 -330.51516 -330.51516 4.4285543 50.941477 -46.034641 8.3788267 -330.51516 0 Loop time of 0.0253589 on 1 procs for 7 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.514700104 -330.515156666 -330.515156666 Force two-norm initial, final = 0.271892 0.0963 Force max component initial, final = 0.219473 0.0631279 Final line search alpha, max atom move = 1.1988e-06 7.56779e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020233 | 0.020233 | 0.020233 | 0.0 | 79.79 Neigh | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 8.42 Comm | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002145 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 23884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23884 -330.51165 -330.51165 41.233882 234.44291 -172.17329 61.432033 -330.51165 0 23892 -330.51191 -330.51191 102.82373 153.88913 62.170151 92.411915 -330.51191 0 Loop time of 0.0252161 on 1 procs for 8 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.511653704 -330.511909281 -330.511909281 Force two-norm initial, final = 0.372907 0.236948 Force max component initial, final = 0.290575 0.190689 Final line search alpha, max atom move = 2.00048e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021143 | 0.021143 | 0.021143 | 0.0 | 83.85 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 4.33 Comm | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.002199 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 23892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23892 -330.48663 -330.48663 213.14322 346.30949 -34.636151 327.75631 -330.48663 0 23900 -330.48713 -330.48713 10.697023 -28.248118 28.069129 32.270057 -330.48713 0 23913 -330.48725 -330.48725 16.238869 37.021541 -15.507039 27.202105 -330.48725 0 Loop time of 0.0528178 on 1 procs for 21 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.486628781 -330.487245342 -330.487245342 Force two-norm initial, final = 0.598818 0.0635402 Force max component initial, final = 0.4292 0.0458813 Final line search alpha, max atom move = 1.71774e-06 7.88122e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03668 | 0.03668 | 0.03668 | 0.0 | 69.45 Neigh | 0.010017 | 0.010017 | 0.010017 | 0.0 | 18.97 Comm | 0.001895 | 0.001895 | 0.001895 | 0.0 | 3.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.004159 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 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 : 23913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23913 -330.43952 -330.43952 187.9738 203.7324 -81.803953 441.99296 -330.43952 0 23930 -330.44101 -330.44101 32.083924 66.986514 30.633268 -1.3680089 -330.44101 0 Loop time of 0.042908 on 1 procs for 17 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.439519251 -330.441007559 -330.441007559 Force two-norm initial, final = 0.628349 0.094368 Force max component initial, final = 0.547892 0.0830453 Final line search alpha, max atom move = 1.18738e-06 9.86063e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03008 | 0.03008 | 0.03008 | 0.0 | 70.10 Neigh | 0.0079262 | 0.0079262 | 0.0079262 | 0.0 | 18.47 Comm | 0.0014944 | 0.0014944 | 0.0014944 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.003375 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 17 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 : 23930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23930 -330.37274 -330.37274 244.41682 173.6447 -10.256088 569.86184 -330.37274 0 23943 -330.37634 -330.37634 50.894226 69.471625 29.946337 53.264715 -330.37634 0 Loop time of 0.040904 on 1 procs for 13 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.372738523 -330.376339592 -330.376339592 Force two-norm initial, final = 0.772121 0.128634 Force max component initial, final = 0.706507 0.0861504 Final line search alpha, max atom move = 3.75213e-07 3.23248e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027554 | 0.027554 | 0.027554 | 0.0 | 67.36 Neigh | 0.0086546 | 0.0086546 | 0.0086546 | 0.0 | 21.16 Comm | 0.001503 | 0.001503 | 0.001503 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.003152 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 23943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23943 -330.29218 -330.29218 283.50161 96.9845 9.9868796 743.53345 -330.29218 0 23961 -330.29899 -330.29899 35.035165 24.141265 29.252213 51.712017 -330.29899 0 Loop time of 0.040308 on 1 procs for 18 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.292177496 -330.298987003 -330.298987003 Force two-norm initial, final = 0.975573 0.0930201 Force max component initial, final = 0.922004 0.064112 Final line search alpha, max atom move = 8.44758e-07 5.41592e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026954 | 0.026954 | 0.026954 | 0.0 | 66.87 Neigh | 0.0088968 | 0.0088968 | 0.0088968 | 0.0 | 22.07 Comm | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.00291 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 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 : 23961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23961 -330.20746 -330.20746 270.94979 -21.17513 30.341427 803.68306 -330.20746 0 23984 -330.21366 -330.21366 57.302911 73.648809 35.307888 62.952035 -330.21366 0 Loop time of 0.0554178 on 1 procs for 23 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.207462889 -330.213656657 -330.213656657 Force two-norm initial, final = 1.03263 0.141794 Force max component initial, final = 0.996855 0.0913995 Final line search alpha, max atom move = 5.09056e-07 4.65275e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036847 | 0.036847 | 0.036847 | 0.0 | 66.49 Neigh | 0.012248 | 0.012248 | 0.012248 | 0.0 | 22.10 Comm | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.004189 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23984 -330.11925 -330.11925 294.00871 -18.578312 53.113911 847.49054 -330.11925 0 24000 -330.12584 -330.12584 88.560439 201.03445 -360.41838 425.06524 -330.12584 0 24037 -330.12847 -330.12847 11.277368 17.362518 15.293143 1.1764436 -330.12847 0 Loop time of 0.109275 on 1 procs for 53 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.119248266 -330.128473184 -330.128473184 Force two-norm initial, final = 1.08754 0.0588042 Force max component initial, final = 1.05145 0.0215532 Final line search alpha, max atom move = 2.95411e-06 6.36704e-08 Iterations, force evaluations = 53 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064752 | 0.064752 | 0.064752 | 0.0 | 59.26 Neigh | 0.032321 | 0.032321 | 0.032321 | 0.0 | 29.58 Comm | 0.004431 | 0.004431 | 0.004431 | 0.0 | 4.05 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.08 Other | | 0.007666 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 62 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 : 24037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24037 -330.03815 -330.03815 253.76404 -73.94185 47.475031 787.75893 -330.03815 0 24100 -330.04762 -330.04762 -134.28197 34.439152 -65.81328 -371.47178 -330.04762 0 24130 -330.04928 -330.04928 41.695972 -7.9950348 102.28953 30.793424 -330.04928 0 Loop time of 0.318958 on 1 procs for 93 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.038146081 -330.049280638 -330.049280638 Force two-norm initial, final = 1.02729 0.139793 Force max component initial, final = 0.977656 0.126988 Final line search alpha, max atom move = 3.07567e-07 3.90574e-08 Iterations, force evaluations = 93 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17679 | 0.17679 | 0.17679 | 0.0 | 55.43 Neigh | 0.095162 | 0.095162 | 0.095162 | 0.0 | 29.84 Comm | 0.022601 | 0.022601 | 0.022601 | 0.0 | 7.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Other | | 0.02424 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24130 -330.03328 -330.03328 98.416683 9.1646765 95.637801 190.44757 -330.03328 0 24133 -330.03328 -330.03328 46.753973 -28.390772 45.929884 122.72281 -330.03328 0 Loop time of 0.0577171 on 1 procs for 3 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.033279997 -330.033281781 -330.033281781 Force two-norm initial, final = 0.277965 0.186651 Force max component initial, final = 0.236425 0.152352 Final line search alpha, max atom move = 2.50386e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050932 | 0.050932 | 0.050932 | 0.0 | 88.24 Neigh | 0.0031247 | 0.0031247 | 0.0031247 | 0.0 | 5.41 Comm | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.06 Other | | 0.002621 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24133 -329.95255 -329.95255 306.93077 -73.542883 89.401366 904.93383 -329.95255 0 24171 -329.96087 -329.96087 62.06925 28.512861 78.391293 79.303597 -329.96087 0 Loop time of 0.176585 on 1 procs for 38 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.952548989 -329.9608684 -329.9608684 Force two-norm initial, final = 1.18156 0.147567 Force max component initial, final = 1.12346 0.0984324 Final line search alpha, max atom move = 5.03695e-07 4.95799e-08 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12884 | 0.12884 | 0.12884 | 0.0 | 72.96 Neigh | 0.038743 | 0.038743 | 0.038743 | 0.0 | 21.94 Comm | 0.0031848 | 0.0031848 | 0.0031848 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.04 Other | | 0.005736 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 46 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 : 24171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24171 -329.89596 -329.89596 305.72637 19.797567 120.89241 776.48915 -329.89596 0 24200 -329.90133 -329.90133 55.11271 201.36356 -109.9372 73.911776 -329.90133 0 24226 -329.90304 -329.90304 76.201864 85.509165 68.115561 74.980867 -329.90304 0 Loop time of 0.202377 on 1 procs for 55 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.895963571 -329.90304064 -329.90304064 Force two-norm initial, final = 1.00341 0.166482 Force max component initial, final = 0.964336 0.106247 Final line search alpha, max atom move = 2.51529e-07 2.67242e-08 Iterations, force evaluations = 55 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13611 | 0.13611 | 0.13611 | 0.0 | 67.26 Neigh | 0.026311 | 0.026311 | 0.026311 | 0.0 | 13.00 Comm | 0.0038664 | 0.0038664 | 0.0038664 | 0.0 | 1.91 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.04 Other | | 0.03598 | | | 17.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 50 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 : 24226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24226 -329.85402 -329.85402 279.56917 79.442886 103.39788 655.86673 -329.85402 0 24240 -329.85672 -329.85672 58.142602 29.942511 82.211738 62.273556 -329.85672 0 Loop time of 0.0888269 on 1 procs for 14 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.85402398 -329.856723497 -329.856723497 Force two-norm initial, final = 0.85116 0.143851 Force max component initial, final = 0.814799 0.102171 Final line search alpha, max atom move = 3.76202e-07 3.84368e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056811 | 0.056811 | 0.056811 | 0.0 | 63.96 Neigh | 0.027219 | 0.027219 | 0.027219 | 0.0 | 30.64 Comm | 0.001641 | 0.001641 | 0.001641 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Other | | 0.00312 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 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 : 24240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24240 -329.81967 -329.81967 214.98245 9.9518759 107.65917 527.33632 -329.81967 0 24300 -329.82513 -329.82513 3.7267518 3.7086933 -6.5154836 13.987046 -329.82513 0 24301 -329.82513 -329.82513 3.7267518 3.7086933 -6.5154836 13.987046 -329.82513 0 Loop time of 0.226201 on 1 procs for 61 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.819666757 -329.825134393 -329.825134393 Force two-norm initial, final = 0.693709 0.0315445 Force max component initial, final = 0.655307 0.0173813 Final line search alpha, max atom move = 9.132e-06 1.58726e-07 Iterations, force evaluations = 61 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18426 | 0.18426 | 0.18426 | 0.0 | 81.46 Neigh | 0.030076 | 0.030076 | 0.030076 | 0.0 | 13.30 Comm | 0.0036621 | 0.0036621 | 0.0036621 | 0.0 | 1.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Other | | 0.008092 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24301 -329.80065 -329.80065 107.89787 -24.007774 7.9391076 339.76229 -329.80065 0 24327 -329.80206 -329.80206 16.868732 3.6977254 18.369227 28.539245 -329.80206 0 Loop time of 0.109511 on 1 procs for 26 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.800646677 -329.802061475 -329.802061475 Force two-norm initial, final = 0.436565 0.050694 Force max component initial, final = 0.422334 0.0354722 Final line search alpha, max atom move = 3.77733e-06 1.3399e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064189 | 0.064189 | 0.064189 | 0.0 | 58.61 Neigh | 0.039642 | 0.039642 | 0.039642 | 0.0 | 36.20 Comm | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.05 Other | | 0.00374 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 26 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 : 24327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24327 -329.78698 -329.78698 80.052768 -20.676916 25.058914 235.7763 -329.78698 0 24343 -329.78763 -329.78763 21.38076 23.218908 -0.38671917 41.31009 -329.78763 0 Loop time of 0.0986409 on 1 procs for 16 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.786980276 -329.787631185 -329.787631185 Force two-norm initial, final = 0.305508 0.072786 Force max component initial, final = 0.293116 0.0513554 Final line search alpha, max atom move = 1.48561e-06 7.62939e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063809 | 0.063809 | 0.063809 | 0.0 | 64.69 Neigh | 0.013533 | 0.013533 | 0.013533 | 0.0 | 13.72 Comm | 0.0019846 | 0.0019846 | 0.0019846 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.04 Other | | 0.01927 | | | 19.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 28 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 : 24343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24343 -329.78074 -329.78074 49.73062 10.615075 0.83402892 137.74276 -329.78074 0 24355 -329.78075 -329.78075 36.840315 1.1587119 -7.9601958 117.32243 -329.78075 0 Loop time of 0.0775869 on 1 procs for 12 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.780744513 -329.780746558 -329.780746558 Force two-norm initial, final = 0.175859 0.15099 Force max component initial, final = 0.171258 0.145869 Final line search alpha, max atom move = 5.23031e-07 7.62939e-08 Iterations, force evaluations = 12 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049229 | 0.049229 | 0.049229 | 0.0 | 63.45 Neigh | 0.010844 | 0.010844 | 0.010844 | 0.0 | 13.98 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 18.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Other | | 0.003466 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 24355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24355 -329.78105 -329.78105 35.505456 4.8729071 -10.903315 112.54678 -329.78105 0 24356 -329.78105 -329.78105 35.505456 4.8729071 -10.903315 112.54678 -329.78105 0 Loop time of 0.0193441 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.781047077 -329.781047077 -329.781047077 Force two-norm initial, final = 0.145648 0.145648 Force max component initial, final = 0.139933 0.139933 Final line search alpha, max atom move = 5.45218e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016297 | 0.016297 | 0.016297 | 0.0 | 84.25 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 3.70 Comm | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001736 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 24356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24356 -329.78848 -329.78848 5.3265663 25.302945 -17.734728 8.4114818 -329.78848 0 24375 -329.78884 -329.78884 17.815732 17.368666 23.62773 12.4508 -329.78884 0 Loop time of 0.042661 on 1 procs for 19 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.788480725 -329.788843133 -329.788843133 Force two-norm initial, final = 0.0593794 0.0489362 Force max component initial, final = 0.0314599 0.0293779 Final line search alpha, max atom move = 5.19397e-06 1.52588e-07 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033346 | 0.033346 | 0.033346 | 0.0 | 78.16 Neigh | 0.0044036 | 0.0044036 | 0.0044036 | 0.0 | 10.32 Comm | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003465 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24375 -329.80357 -329.80357 -43.569765 48.786825 11.869505 -191.36563 -329.80357 0 24388 -329.80399 -329.80399 2.4381826 -1.9716171 25.488428 -16.202263 -329.80399 0 Loop time of 0.0297039 on 1 procs for 13 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.803565332 -329.803985472 -329.803985472 Force two-norm initial, final = 0.254868 0.0455956 Force max component initial, final = 0.237925 0.031688 Final line search alpha, max atom move = 4.81533e-06 1.52588e-07 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022045 | 0.022045 | 0.022045 | 0.0 | 74.22 Neigh | 0.0045421 | 0.0045421 | 0.0045421 | 0.0 | 15.29 Comm | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002018 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24388 -329.82661 -329.82661 -95.135025 30.690218 6.5086827 -322.60397 -329.82661 0 24397 -329.82722 -329.82722 17.449022 23.533195 21.885076 6.9287941 -329.82722 0 Loop time of 0.0407772 on 1 procs for 9 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.826610186 -329.827224313 -329.827224313 Force two-norm initial, final = 0.414258 0.0550349 Force max component initial, final = 0.401065 0.0292505 Final line search alpha, max atom move = 2.14783e-06 6.28251e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02813 | 0.02813 | 0.02813 | 0.0 | 68.99 Neigh | 0.0081556 | 0.0081556 | 0.0081556 | 0.0 | 20.00 Comm | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.003026 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24397 -329.85792 -329.85792 -120.79667 44.185188 -6.2822699 -400.29294 -329.85792 0 24400 -329.85809 -329.85809 55.978877 -64.411743 -19.794249 252.14262 -329.85809 0 24421 -329.86041 -329.86041 33.096026 10.66252 -10.191497 98.817056 -329.86041 0 Loop time of 0.049659 on 1 procs for 24 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.857915751 -329.860411228 -329.860411228 Force two-norm initial, final = 0.521779 0.128645 Force max component initial, final = 0.497577 0.122852 Final line search alpha, max atom move = 6.02069e-07 7.39654e-08 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035846 | 0.035846 | 0.035846 | 0.0 | 72.18 Neigh | 0.0083995 | 0.0083995 | 0.0083995 | 0.0 | 16.91 Comm | 0.0017314 | 0.0017314 | 0.0017314 | 0.0 | 3.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.003618 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24421 -329.90116 -329.90116 -151.31107 10.743602 -48.757043 -415.91976 -329.90116 0 24458 -329.90507 -329.90507 72.980783 76.349671 34.235663 108.35702 -329.90507 0 Loop time of 0.067219 on 1 procs for 37 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.901157278 -329.905074056 -329.905074056 Force two-norm initial, final = 0.552395 0.174075 Force max component initial, final = 0.516884 0.134665 Final line search alpha, max atom move = 2.20075e-07 2.96365e-08 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046474 | 0.046474 | 0.046474 | 0.0 | 69.14 Neigh | 0.013726 | 0.013726 | 0.013726 | 0.0 | 20.42 Comm | 0.0023582 | 0.0023582 | 0.0023582 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.09 Other | | 0.004603 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24458 -329.9573 -329.9573 -149.96472 65.851528 -12.290208 -503.45547 -329.9573 0 24483 -329.96201 -329.96201 46.234309 14.710818 27.66493 96.327177 -329.96201 0 Loop time of 0.0446291 on 1 procs for 25 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.957299353 -329.962011244 -329.962011244 Force two-norm initial, final = 0.668239 0.129683 Force max component initial, final = 0.625467 0.119689 Final line search alpha, max atom move = 6.33295e-07 7.57983e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030779 | 0.030779 | 0.030779 | 0.0 | 68.97 Neigh | 0.0094421 | 0.0094421 | 0.0094421 | 0.0 | 21.16 Comm | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.07 Other | | 0.002798 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24483 -330.02561 -330.02561 -194.7428 23.694298 -21.893177 -586.02952 -330.02561 0 24500 -330.03044 -330.03044 173.64122 265.48718 92.75191 162.68456 -330.03044 0 24539 -330.03254 -330.03254 48.617765 17.430666 75.841482 52.581147 -330.03254 0 Loop time of 0.110237 on 1 procs for 56 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.025605562 -330.032544393 -330.032544393 Force two-norm initial, final = 0.7589 0.121156 Force max component initial, final = 0.727819 0.0941634 Final line search alpha, max atom move = 7.18654e-07 6.76709e-08 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067737 | 0.067737 | 0.067737 | 0.0 | 61.45 Neigh | 0.033829 | 0.033829 | 0.033829 | 0.0 | 30.69 Comm | 0.0031972 | 0.0031972 | 0.0031972 | 0.0 | 2.90 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.06 Other | | 0.005394 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 54 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 : 24539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24539 -330.10644 -330.10644 -194.1029 64.92254 31.027364 -678.25859 -330.10644 0 24569 -330.11126 -330.11126 28.036248 24.443304 37.645212 22.020229 -330.11126 0 Loop time of 0.130371 on 1 procs for 30 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.106443653 -330.111257707 -330.111257707 Force two-norm initial, final = 0.876687 0.0978294 Force max component initial, final = 0.842046 0.0467202 Final line search alpha, max atom move = 7.59311e-07 3.54752e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074128 | 0.074128 | 0.074128 | 0.0 | 56.86 Neigh | 0.050156 | 0.050156 | 0.050156 | 0.0 | 38.47 Comm | 0.0023403 | 0.0023403 | 0.0023403 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Other | | 0.003704 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 40 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 : 24569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24569 -330.19022 -330.19022 -216.15786 77.730856 2.9408227 -729.14525 -330.19022 0 24600 -330.19575 -330.19575 -286.16037 -150.26159 -389.94568 -318.27385 -330.19575 0 24604 -330.19587 -330.19587 75.218792 107.1349 44.873269 73.64821 -330.19587 0 Loop time of 0.137851 on 1 procs for 35 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.190221868 -330.195869406 -330.195869406 Force two-norm initial, final = 0.935292 0.179852 Force max component initial, final = 0.904918 0.132883 Final line search alpha, max atom move = 2.87073e-07 3.8147e-08 Iterations, force evaluations = 35 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10654 | 0.10654 | 0.10654 | 0.0 | 77.29 Neigh | 0.012048 | 0.012048 | 0.012048 | 0.0 | 8.74 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 10.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Other | | 0.004338 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 24604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24604 -330.27314 -330.27314 -172.31567 119.61633 25.737015 -662.30035 -330.27314 0 24635 -330.28048 -330.28048 43.792902 97.732558 7.6065307 26.039617 -330.28048 0 Loop time of 0.101795 on 1 procs for 31 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.273135919 -330.280478769 -330.280478769 Force two-norm initial, final = 0.864812 0.137708 Force max component initial, final = 0.821651 0.121181 Final line search alpha, max atom move = 5.57998e-07 6.76191e-08 Iterations, force evaluations = 31 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068955 | 0.068955 | 0.068955 | 0.0 | 67.74 Neigh | 0.027432 | 0.027432 | 0.027432 | 0.0 | 26.95 Comm | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.04 Other | | 0.003536 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 24635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24635 -330.35281 -330.35281 -208.81433 41.079849 9.1881496 -676.711 -330.35281 0 24687 -330.36459 -330.36459 16.909943 6.5883642 36.475845 7.6656182 -330.36459 0 Loop time of 0.179214 on 1 procs for 52 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.352807239 -330.364593333 -330.364593333 Force two-norm initial, final = 0.869611 0.0678489 Force max component initial, final = 0.839281 0.0452249 Final line search alpha, max atom move = 1.68699e-06 7.62939e-08 Iterations, force evaluations = 52 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11237 | 0.11237 | 0.11237 | 0.0 | 62.70 Neigh | 0.03673 | 0.03673 | 0.03673 | 0.0 | 20.50 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 13.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.04 Other | | 0.006134 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 49 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 : 24687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24687 -330.42849 -330.42849 -234.24514 -129.98455 63.766537 -636.51741 -330.42849 0 24700 -330.43371 -330.43371 -2.6957658 -23.260567 22.133546 -6.9602756 -330.43371 0 24741 -330.43662 -330.43662 21.278539 5.4019618 7.1597829 51.273872 -330.43662 0 Loop time of 0.132938 on 1 procs for 54 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.42849379 -330.436617148 -330.436617148 Force two-norm initial, final = 0.845022 0.0732002 Force max component initial, final = 0.789191 0.0635901 Final line search alpha, max atom move = 2.20282e-06 1.40078e-07 Iterations, force evaluations = 54 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095918 | 0.095918 | 0.095918 | 0.0 | 72.15 Neigh | 0.028445 | 0.028445 | 0.028445 | 0.0 | 21.40 Comm | 0.0026808 | 0.0026808 | 0.0026808 | 0.0 | 2.02 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.05 Other | | 0.005806 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 24741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24741 -330.48686 -330.48686 -205.4114 -200.1163 67.37881 -483.49672 -330.48686 0 24751 -330.48917 -330.48917 79.196675 86.675857 117.42498 33.489191 -330.48917 0 Loop time of 0.033411 on 1 procs for 10 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.486859411 -330.489170778 -330.489170778 Force two-norm initial, final = 0.68049 0.201618 Force max component initial, final = 0.599282 0.14548 Final line search alpha, max atom move = 1.43922e-07 2.09377e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02598 | 0.02598 | 0.02598 | 0.0 | 77.76 Neigh | 0.0037785 | 0.0037785 | 0.0037785 | 0.0 | 11.31 Comm | 0.00102 | 0.00102 | 0.00102 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002608 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 24751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24751 -330.51872 -330.51872 -86.03233 -148.28202 210.86242 -320.67739 -330.51872 0 24767 -330.52265 -330.52265 90.430655 37.441707 140.95415 92.896114 -330.52265 0 Loop time of 0.030345 on 1 procs for 16 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.518719229 -330.522650093 -330.522650093 Force two-norm initial, final = 0.538785 0.226536 Force max component initial, final = 0.397355 0.174588 Final line search alpha, max atom move = 1.29786e-07 2.2659e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023548 | 0.023548 | 0.023548 | 0.0 | 77.60 Neigh | 0.0037148 | 0.0037148 | 0.0037148 | 0.0 | 12.24 Comm | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002079 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24767 -330.53259 -330.53259 5.3572705 -197.3213 281.23957 -67.846462 -330.53259 0 24772 -330.53272 -330.53272 3.547886 26.285138 -6.0022872 -9.639193 -330.53272 0 Loop time of 0.0195661 on 1 procs for 5 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.532585612 -330.532717537 -330.532717537 Force two-norm initial, final = 0.438376 0.0718781 Force max component initial, final = 0.348417 0.0325743 Final line search alpha, max atom move = 2.34215e-06 7.62939e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016793 | 0.016793 | 0.016793 | 0.0 | 85.83 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 3.88 Comm | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001459 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 24772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24772 -330.52292 -330.52292 13.257052 -159.63599 162.74711 36.660037 -330.52292 0 24780 -330.52376 -330.52376 91.07794 66.97011 135.61916 70.644556 -330.52376 0 Loop time of 0.0220981 on 1 procs for 8 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.522923754 -330.523760359 -330.523760359 Force two-norm initial, final = 0.293258 0.222166 Force max component initial, final = 0.201621 0.167978 Final line search alpha, max atom move = 1.61165e-07 2.70721e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018268 | 0.018268 | 0.018268 | 0.0 | 82.67 Neigh | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 6.65 Comm | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.08 Other | | 0.00169 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24780 -330.49957 -330.49957 186.40287 -56.291748 321.39332 294.10705 -330.49957 0 24792 -330.49994 -330.49994 17.773824 33.559218 28.629099 -8.8668466 -330.49994 0 Loop time of 0.0345981 on 1 procs for 12 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.499565776 -330.499941626 -330.499941626 Force two-norm initial, final = 0.546976 0.0719094 Force max component initial, final = 0.39813 0.0415905 Final line search alpha, max atom move = 1.39544e-06 5.80369e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024657 | 0.024657 | 0.024657 | 0.0 | 71.27 Neigh | 0.0063004 | 0.0063004 | 0.0063004 | 0.0 | 18.21 Comm | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002442 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24792 -330.46644 -330.46644 174.91227 -44.161361 222.96285 345.93531 -330.46644 0 24800 -330.4674 -330.4674 8.9896749 32.484498 28.700222 -34.215695 -330.4674 0 24801 -330.4674 -330.4674 8.9896749 32.484498 28.700222 -34.215695 -330.4674 0 Loop time of 0.0277059 on 1 procs for 9 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.466438963 -330.467396401 -330.467396401 Force two-norm initial, final = 0.525574 0.086325 Force max component initial, final = 0.428602 0.0423875 Final line search alpha, max atom move = 1.45762e-06 6.17848e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018467 | 0.018467 | 0.018467 | 0.0 | 66.65 Neigh | 0.0064867 | 0.0064867 | 0.0064867 | 0.0 | 23.41 Comm | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 3.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.001732 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24801 -330.43071 -330.43071 193.77754 -21.812881 215.76291 387.3826 -330.43071 0 24815 -330.43244 -330.43244 67.221853 18.577265 86.441172 96.647123 -330.43244 0 Loop time of 0.0320039 on 1 procs for 14 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430705893 -330.432440136 -330.432440136 Force two-norm initial, final = 0.564624 0.169685 Force max component initial, final = 0.480035 0.119754 Final line search alpha, max atom move = 2.49076e-07 2.98277e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021674 | 0.021674 | 0.021674 | 0.0 | 67.72 Neigh | 0.007154 | 0.007154 | 0.007154 | 0.0 | 22.35 Comm | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002016 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24815 -330.39653 -330.39653 251.14386 -33.806843 257.89704 529.34138 -330.39653 0 24829 -330.39886 -330.39886 84.077748 49.184469 127.71087 75.337905 -330.39886 0 Loop time of 0.0311291 on 1 procs for 14 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.396528801 -330.398859225 -330.398859225 Force two-norm initial, final = 0.750984 0.201654 Force max component initial, final = 0.656033 0.158304 Final line search alpha, max atom move = 2.14397e-07 3.39399e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021639 | 0.021639 | 0.021639 | 0.0 | 69.51 Neigh | 0.0064037 | 0.0064037 | 0.0064037 | 0.0 | 20.57 Comm | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.001998 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 16 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 : 24829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24829 -330.36785 -330.36785 244.54592 -3.3250205 271.50102 465.46177 -330.36785 0 24900 -330.37098 -330.37098 -1.3072298 37.769889 -25.069604 -16.621975 -330.37098 0 24906 -330.371 -330.371 -11.121287 -15.982876 -38.025082 20.644098 -330.371 0 Loop time of 0.116289 on 1 procs for 77 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.367845919 -330.370997587 -330.370997587 Force two-norm initial, final = 0.686644 0.0576995 Force max component initial, final = 0.576967 0.047141 Final line search alpha, max atom move = 4.10153e-06 1.9335e-07 Iterations, force evaluations = 77 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070992 | 0.070992 | 0.070992 | 0.0 | 61.05 Neigh | 0.033586 | 0.033586 | 0.033586 | 0.0 | 28.88 Comm | 0.0044301 | 0.0044301 | 0.0044301 | 0.0 | 3.81 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.08 Other | | 0.007176 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 80 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 : 24906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24906 -330.34858 -330.34858 112.90231 -57.003617 68.785181 326.92537 -330.34858 0 24924 -330.34923 -330.34923 6.7780081 8.5987414 1.9053002 9.8299827 -330.34923 0 Loop time of 0.04374 on 1 procs for 18 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.348579077 -330.349230983 -330.349230983 Force two-norm initial, final = 0.429829 0.0295683 Force max component initial, final = 0.405352 0.0121865 Final line search alpha, max atom move = 1.25211e-05 1.52588e-07 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028584 | 0.028584 | 0.028584 | 0.0 | 65.35 Neigh | 0.01047 | 0.01047 | 0.01047 | 0.0 | 23.94 Comm | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.003038 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 24924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24924 -330.33571 -330.33571 93.061537 -16.094176 70.377886 224.9009 -330.33571 0 24938 -330.33623 -330.33623 5.4451299 13.586247 -65.371602 68.120745 -330.33623 0 Loop time of 0.039294 on 1 procs for 14 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.335705986 -330.336225124 -330.336225124 Force two-norm initial, final = 0.302271 0.121766 Force max component initial, final = 0.278885 0.0844725 Final line search alpha, max atom move = 4.51591e-07 3.8147e-08 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0294 | 0.0294 | 0.0294 | 0.0 | 74.82 Neigh | 0.0053978 | 0.0053978 | 0.0053978 | 0.0 | 13.74 Comm | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.003165 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24938 -330.33275 -330.33275 52.459076 13.934085 -38.485143 181.92829 -330.33275 0 24944 -330.33275 -330.33275 9.7731919 15.496092 9.5558583 4.2676251 -330.33275 0 Loop time of 0.033397 on 1 procs for 6 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.332747358 -330.332754402 -330.332754402 Force two-norm initial, final = 0.235907 0.0515128 Force max component initial, final = 0.225619 0.0192188 Final line search alpha, max atom move = 3.96976e-06 7.62939e-08 Iterations, force evaluations = 6 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025147 | 0.025147 | 0.025147 | 0.0 | 75.30 Neigh | 0.003962 | 0.003962 | 0.003962 | 0.0 | 11.86 Comm | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.003051 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24944 -330.33939 -330.33939 17.227337 42.717895 -6.2165481 15.180665 -330.33939 0 24945 -330.33939 -330.33939 17.227337 42.717895 -6.2165481 15.180665 -330.33939 0 Loop time of 0.0120871 on 1 procs for 1 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.339390813 -330.339390813 -330.339390813 Force two-norm initial, final = 0.0681555 0.0681555 Force max component initial, final = 0.052979 0.052979 Final line search alpha, max atom move = 1.44008e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01076 | 0.01076 | 0.01076 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.10 Other | | 0.0009851 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24945 -330.35534 -330.35534 -15.423167 90.64414 -61.977545 -74.936096 -330.35534 0 24947 -330.35536 -330.35536 37.194336 48.30768 20.581047 42.694282 -330.35536 0 Loop time of 0.0138421 on 1 procs for 2 steps with 116 atoms 115.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.35533791 -330.355361616 -330.355361616 Force two-norm initial, final = 0.168126 0.0900145 Force max component initial, final = 0.112417 0.0599023 Final line search alpha, max atom move = 8.62456e-07 5.16631e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011564 | 0.011564 | 0.011564 | 0.0 | 83.54 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 5.27 Comm | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.10 Other | | 0.001097 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24947 -330.37859 -330.37859 -35.587805 103.97395 -69.665201 -141.07217 -330.37859 0 24961 -330.37916 -330.37916 9.926207 15.528277 -49.818508 64.068852 -330.37916 0 Loop time of 0.0338759 on 1 procs for 14 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.378590109 -330.379157401 -330.379157401 Force two-norm initial, final = 0.252473 0.103267 Force max component initial, final = 0.17495 0.0794638 Final line search alpha, max atom move = 9.89503e-07 7.86297e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026566 | 0.026566 | 0.026566 | 0.0 | 78.42 Neigh | 0.0033283 | 0.0033283 | 0.0033283 | 0.0 | 9.83 Comm | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.002843 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 24961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24961 -330.40783 -330.40783 -98.142925 70.203342 -169.17794 -195.45418 -330.40783 0 24968 -330.40836 -330.40836 196.28052 215.78958 151.80239 221.24961 -330.40836 0 Loop time of 0.025476 on 1 procs for 7 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.407833068 -330.408357557 -330.408357557 Force two-norm initial, final = 0.345447 0.428867 Force max component initial, final = 0.242377 0.274345 Final line search alpha, max atom move = 6.01585e-08 1.65042e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020354 | 0.020354 | 0.020354 | 0.0 | 79.90 Neigh | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 8.58 Comm | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.002102 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 24968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24968 -330.43921 -330.43921 63.812727 261.65434 13.043268 -83.259425 -330.43921 0 24982 -330.44082 -330.44082 54.203094 33.262516 44.265178 85.081588 -330.44082 0 Loop time of 0.0329578 on 1 procs for 14 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.439206938 -330.440819424 -330.440819424 Force two-norm initial, final = 0.372077 0.137787 Force max component initial, final = 0.324375 0.105493 Final line search alpha, max atom move = 3.26491e-07 3.44424e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02296 | 0.02296 | 0.02296 | 0.0 | 69.67 Neigh | 0.0065646 | 0.0065646 | 0.0065646 | 0.0 | 19.92 Comm | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002196 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 24982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24982 -330.47264 -330.47264 -88.182395 79.496686 -112.15796 -231.88591 -330.47264 0 24993 -330.47377 -330.47377 67.250848 45.931928 71.021076 84.79954 -330.47377 0 Loop time of 0.030829 on 1 procs for 11 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.472638201 -330.473769468 -330.473769468 Force two-norm initial, final = 0.350416 0.156365 Force max component initial, final = 0.287468 0.10513 Final line search alpha, max atom move = 2.95127e-07 3.10268e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022389 | 0.022389 | 0.022389 | 0.0 | 72.62 Neigh | 0.0051861 | 0.0051861 | 0.0051861 | 0.0 | 16.82 Comm | 0.001086 | 0.001086 | 0.001086 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002136 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24993 -330.50248 -330.50248 -59.532304 107.72167 -92.375531 -193.94305 -330.50248 0 25000 -330.50354 -330.50354 -146.63796 -148.87746 -238.87198 -52.164453 -330.50354 0 25016 -330.50424 -330.50424 49.451185 40.645514 13.173012 94.535029 -330.50424 0 Loop time of 0.047544 on 1 procs for 23 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.502477533 -330.504239526 -330.504239526 Force two-norm initial, final = 0.316936 0.132208 Force max component initial, final = 0.240393 0.117187 Final line search alpha, max atom move = 5.28515e-07 6.19348e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037916 | 0.037916 | 0.037916 | 0.0 | 79.75 Neigh | 0.0054488 | 0.0054488 | 0.0054488 | 0.0 | 11.46 Comm | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 2.66 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.07 Other | | 0.002844 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 25016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25016 -330.52582 -330.52582 -33.001168 148.32389 -150.64786 -96.67953 -330.52582 0 25039 -330.52664 -330.52664 47.003165 35.796776 66.621316 38.591404 -330.52664 0 Loop time of 0.05825 on 1 procs for 23 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.525821927 -330.526639304 -330.526639304 Force two-norm initial, final = 0.296365 0.107638 Force max component initial, final = 0.186708 0.0825811 Final line search alpha, max atom move = 8.75732e-07 7.23189e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051676 | 0.051676 | 0.051676 | 0.0 | 88.71 Neigh | 0.0028715 | 0.0028715 | 0.0028715 | 0.0 | 4.93 Comm | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.06 Other | | 0.002635 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25039 -330.53484 -330.53484 35.431986 202.91524 -83.817552 -12.801726 -330.53484 0 25049 -330.53502 -330.53502 46.283059 87.324389 2.3409564 49.183832 -330.53502 0 Loop time of 0.068063 on 1 procs for 10 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.534835692 -330.535015803 -330.535015803 Force two-norm initial, final = 0.273982 0.127654 Force max component initial, final = 0.251466 0.108199 Final line search alpha, max atom move = 7.05125e-07 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062845 | 0.062845 | 0.062845 | 0.0 | 92.33 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 2.33 Comm | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.05 Other | | 0.002692 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 25049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25049 -330.52394 -330.52394 116.88674 300.89524 -124.13614 173.90112 -330.52394 0 25058 -330.52425 -330.52425 9.1050768 35.155477 -15.539549 7.699302 -330.52425 0 Loop time of 0.0536718 on 1 procs for 9 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.523936347 -330.524253377 -330.524253377 Force two-norm initial, final = 0.462478 0.0543219 Force max component initial, final = 0.372886 0.0435599 Final line search alpha, max atom move = 3.73653e-06 1.62763e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047935 | 0.047935 | 0.047935 | 0.0 | 89.31 Neigh | 0.0030608 | 0.0030608 | 0.0030608 | 0.0 | 5.70 Comm | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Other | | 0.001855 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25058 -330.49084 -330.49084 154.93365 254.75133 -109.54543 319.59504 -330.49084 0 25075 -330.49178 -330.49178 6.4996397 21.33105 -14.229067 12.396936 -330.49178 0 Loop time of 0.0338151 on 1 procs for 17 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.490840427 -330.491780492 -330.491780492 Force two-norm initial, final = 0.535547 0.0420284 Force max component initial, final = 0.396101 0.0264366 Final line search alpha, max atom move = 3.79258e-06 1.00263e-07 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024518 | 0.024518 | 0.024518 | 0.0 | 72.51 Neigh | 0.0057738 | 0.0057738 | 0.0057738 | 0.0 | 17.07 Comm | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002337 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 25075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25075 -330.43555 -330.43555 209.99549 204.57894 -78.462622 503.87014 -330.43555 0 25100 -330.43855 -330.43855 -4.9385998 -12.560472 -9.9085567 7.6532292 -330.43855 0 25112 -330.4386 -330.4386 33.291708 62.19116 16.298848 21.385117 -330.4386 0 Loop time of 0.0716519 on 1 procs for 37 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.435551935 -330.438601072 -330.438601072 Force two-norm initial, final = 0.70924 0.0846144 Force max component initial, final = 0.62458 0.0771019 Final line search alpha, max atom move = 9.8952e-07 7.62939e-08 Iterations, force evaluations = 37 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046978 | 0.046978 | 0.046978 | 0.0 | 65.56 Neigh | 0.016737 | 0.016737 | 0.016737 | 0.0 | 23.36 Comm | 0.0026884 | 0.0026884 | 0.0026884 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.09 Other | | 0.005168 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 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 : 25112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25112 -330.36402 -330.36402 269.47282 173.85831 -20.439125 654.99927 -330.36402 0 25130 -330.36779 -330.36779 57.568027 79.704879 45.422476 47.576725 -330.36779 0 Loop time of 0.0462019 on 1 procs for 18 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.364017912 -330.367794983 -330.367794983 Force two-norm initial, final = 0.872196 0.138371 Force max component initial, final = 0.812056 0.0988447 Final line search alpha, max atom move = 3.27599e-07 3.23815e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030321 | 0.030321 | 0.030321 | 0.0 | 65.63 Neigh | 0.010736 | 0.010736 | 0.010736 | 0.0 | 23.24 Comm | 0.001713 | 0.001713 | 0.001713 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.09 Other | | 0.00339 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 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 : 25130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25130 -330.27814 -330.27814 309.44251 107.11489 29.516149 791.69648 -330.27814 0 25169 -330.28677 -330.28677 18.417755 9.1293908 17.101215 29.022658 -330.28677 0 Loop time of 0.059283 on 1 procs for 39 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.27814257 -330.286770284 -330.286770284 Force two-norm initial, final = 1.03757 0.0545289 Force max component initial, final = 0.981743 0.0359839 Final line search alpha, max atom move = 3.55665e-06 1.27982e-07 Iterations, force evaluations = 39 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037913 | 0.037913 | 0.037913 | 0.0 | 63.95 Neigh | 0.015383 | 0.015383 | 0.015383 | 0.0 | 25.95 Comm | 0.0022655 | 0.0022655 | 0.0022655 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.003676 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 42 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 : 25169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25169 -330.19302 -330.19302 268.52923 -35.343046 24.061619 816.86912 -330.19302 0 25200 -330.19908 -330.19908 -12.824048 -33.043315 -54.157646 48.728816 -330.19908 0 25202 -330.19908 -330.19908 28.21447 29.172219 24.968431 30.502759 -330.19908 0 Loop time of 0.050566 on 1 procs for 33 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.193019769 -330.199083856 -330.199083856 Force two-norm initial, final = 1.04975 0.0763586 Force max component initial, final = 1.01327 0.0378265 Final line search alpha, max atom move = 1.21162e-06 4.58313e-08 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034216 | 0.034216 | 0.034216 | 0.0 | 67.67 Neigh | 0.011145 | 0.011145 | 0.011145 | 0.0 | 22.04 Comm | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 3.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.08 Other | | 0.003301 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 31 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 : 25202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25202 -330.10565 -330.10565 275.58224 -56.214136 49.911739 833.0491 -330.10565 0 25228 -330.11095 -330.11095 14.504657 43.279228 -23.020242 23.254987 -330.11095 0 Loop time of 0.0471082 on 1 procs for 26 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.105646689 -330.110946415 -330.110946415 Force two-norm initial, final = 1.06911 0.0757862 Force max component initial, final = 1.03362 0.0537328 Final line search alpha, max atom move = 1.34964e-06 7.25199e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030788 | 0.030788 | 0.030788 | 0.0 | 65.36 Neigh | 0.011338 | 0.011338 | 0.011338 | 0.0 | 24.07 Comm | 0.0018802 | 0.0018802 | 0.0018802 | 0.0 | 3.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.07 Other | | 0.003068 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 26 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 : 25228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25228 -330.02033 -330.02033 268.72896 -40.98371 14.011426 833.15915 -330.02033 0 25286 -330.03018 -330.03018 -13.232259 -11.348378 -5.712555 -22.635844 -330.03018 0 Loop time of 0.0939891 on 1 procs for 58 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.020328261 -330.030184234 -330.030184234 Force two-norm initial, final = 1.07304 0.0429838 Force max component initial, final = 1.03408 0.0280891 Final line search alpha, max atom move = 4.41854e-06 1.24113e-07 Iterations, force evaluations = 58 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055807 | 0.055807 | 0.055807 | 0.0 | 59.38 Neigh | 0.02862 | 0.02862 | 0.02862 | 0.0 | 30.45 Comm | 0.0037003 | 0.0037003 | 0.0037003 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.07 Other | | 0.005796 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 66 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 : 25286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25286 -330.01767 -330.01767 32.124704 2.7693701 -9.5903403 103.19508 -330.01767 0 25300 -330.01794 -330.01794 -192.16076 -222.40195 -221.76645 -132.31389 -330.01794 0 25330 -330.01953 -330.01953 12.700892 4.303474 14.381704 19.417499 -330.01953 0 Loop time of 0.06898 on 1 procs for 44 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.017674618 -330.019531914 -330.019531914 Force two-norm initial, final = 0.138337 0.0332371 Force max component initial, final = 0.128127 0.0241083 Final line search alpha, max atom move = 5.32267e-06 1.28321e-07 Iterations, force evaluations = 44 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04548 | 0.04548 | 0.04548 | 0.0 | 65.93 Neigh | 0.016421 | 0.016421 | 0.016421 | 0.0 | 23.81 Comm | 0.0025368 | 0.0025368 | 0.0025368 | 0.0 | 3.68 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.09 Other | | 0.004462 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 25330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25330 -329.94189 -329.94189 274.82347 -30.622155 56.679851 798.41271 -329.94189 0 25352 -329.94704 -329.94704 32.626188 34.336904 28.732073 34.809588 -329.94704 0 Loop time of 0.0415511 on 1 procs for 22 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.941893009 -329.947042984 -329.947042984 Force two-norm initial, final = 1.02695 0.086935 Force max component initial, final = 0.991342 0.0432123 Final line search alpha, max atom move = 1.07527e-06 4.64649e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0286 | 0.0286 | 0.0286 | 0.0 | 68.83 Neigh | 0.0087171 | 0.0087171 | 0.0087171 | 0.0 | 20.98 Comm | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002767 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 23 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 : 25352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25352 -329.88309 -329.88309 279.07073 29.590831 68.740246 738.88111 -329.88309 0 25400 -329.88988 -329.88988 -45.219532 17.017989 -9.8017105 -142.87487 -329.88988 0 25408 -329.8901 -329.8901 15.52957 9.0401702 24.213747 13.334793 -329.8901 0 Loop time of 0.0957291 on 1 procs for 56 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.883093145 -329.890100127 -329.890100127 Force two-norm initial, final = 0.946806 0.0568244 Force max component initial, final = 0.917731 0.0300863 Final line search alpha, max atom move = 2.53584e-06 7.62939e-08 Iterations, force evaluations = 56 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064095 | 0.064095 | 0.064095 | 0.0 | 66.95 Neigh | 0.021403 | 0.021403 | 0.021403 | 0.0 | 22.36 Comm | 0.0034196 | 0.0034196 | 0.0034196 | 0.0 | 3.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.09 Other | | 0.006709 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25408 -329.84277 -329.84277 217.94901 4.8492183 55.911375 593.08644 -329.84277 0 25462 -329.84591 -329.84591 14.618898 3.113527 17.671184 23.071982 -329.84591 0 Loop time of 0.0852501 on 1 procs for 54 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.842765292 -329.845913772 -329.845913772 Force two-norm initial, final = 0.757034 0.04957 Force max component initial, final = 0.736915 0.0286639 Final line search alpha, max atom move = 2.59648e-06 7.44252e-08 Iterations, force evaluations = 54 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055064 | 0.055064 | 0.055064 | 0.0 | 64.59 Neigh | 0.021638 | 0.021638 | 0.021638 | 0.0 | 25.38 Comm | 0.0031176 | 0.0031176 | 0.0031176 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.08 Other | | 0.005365 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 56 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 : 25462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25462 -329.8112 -329.8112 165.35601 -17.833627 38.741451 475.1602 -329.8112 0 25497 -329.81416 -329.81416 13.850953 16.516539 20.769393 4.2669265 -329.81416 0 Loop time of 0.0530591 on 1 procs for 35 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.81120224 -329.814161994 -329.814161994 Force two-norm initial, final = 0.612532 0.05329 Force max component initial, final = 0.59055 0.025819 Final line search alpha, max atom move = 2.87063e-06 7.41167e-08 Iterations, force evaluations = 35 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035086 | 0.035086 | 0.035086 | 0.0 | 66.13 Neigh | 0.012806 | 0.012806 | 0.012806 | 0.0 | 24.14 Comm | 0.0019212 | 0.0019212 | 0.0019212 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.05 Other | | 0.003218 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 34 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 : 25497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25497 -329.79079 -329.79079 112.51311 -15.081476 31.402283 321.21853 -329.79079 0 25500 -329.79087 -329.79087 98.810229 88.058637 86.63734 121.73471 -329.79087 0 25541 -329.79303 -329.79303 33.903068 47.302846 -24.015339 78.421698 -329.79303 0 Loop time of 0.0720401 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 = -329.790793121 -329.793025803 -329.793025803 Force two-norm initial, final = 0.417521 0.118962 Force max component initial, final = 0.39931 0.0974865 Final line search alpha, max atom move = 7.82611e-07 7.62939e-08 Iterations, force evaluations = 44 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045102 | 0.045102 | 0.045102 | 0.0 | 62.61 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 27.50 Comm | 0.0027006 | 0.0027006 | 0.0027006 | 0.0 | 3.75 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.08 Other | | 0.004351 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25541 -329.77902 -329.77902 88.317313 16.546375 -21.617541 270.02311 -329.77902 0 25600 -329.77965 -329.77965 -24.749777 -29.062294 -101.65064 56.463603 -329.77965 0 25602 -329.77966 -329.77966 42.217688 67.041722 0.30924741 59.302094 -329.77966 0 Loop time of 0.0939269 on 1 procs for 61 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.779021232 -329.779656829 -329.779656829 Force two-norm initial, final = 0.342416 0.112085 Force max component initial, final = 0.335711 0.083362 Final line search alpha, max atom move = 7.44793e-07 6.20875e-08 Iterations, force evaluations = 61 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063836 | 0.063836 | 0.063836 | 0.0 | 67.96 Neigh | 0.020508 | 0.020508 | 0.020508 | 0.0 | 21.83 Comm | 0.0033526 | 0.0033526 | 0.0033526 | 0.0 | 3.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.09 Other | | 0.006131 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25602 -329.77318 -329.77318 65.735344 50.405032 -0.9319442 147.73295 -329.77318 0 25603 -329.77318 -329.77318 65.735344 50.405032 -0.9319442 147.73295 -329.77318 0 Loop time of 0.014466 on 1 procs for 1 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.773183639 -329.773183639 -329.773183639 Force two-norm initial, final = 0.197166 0.197166 Force max component initial, final = 0.183684 0.183684 Final line search alpha, max atom move = 2.07677e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012136 | 0.012136 | 0.012136 | 0.0 | 83.89 Neigh | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 5.55 Comm | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.12 Other | | 0.001097 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 25603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25603 -329.77364 -329.77364 64.061346 54.879973 -3.8933779 141.19744 -329.77364 0 25606 -329.77365 -329.77365 21.998987 26.676685 15.009672 24.310603 -329.77365 0 Loop time of 0.0215168 on 1 procs for 3 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.773643987 -329.773648723 -329.773648723 Force two-norm initial, final = 0.191318 0.0584889 Force max component initial, final = 0.175558 0.0331697 Final line search alpha, max atom move = 3.25424e-06 1.07942e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017187 | 0.017187 | 0.017187 | 0.0 | 79.88 Neigh | 0.001966 | 0.001966 | 0.001966 | 0.0 | 9.14 Comm | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001698 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 25606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25606 -329.78098 -329.78098 -4.7395315 51.672188 10.295176 -76.185959 -329.78098 0 25612 -329.781 -329.781 9.7597394 1.2583406 18.56103 9.4598479 -329.781 0 Loop time of 0.0263751 on 1 procs for 6 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.780983049 -329.780995426 -329.780995426 Force two-norm initial, final = 0.115764 0.0283534 Force max component initial, final = 0.09473 0.0230787 Final line search alpha, max atom move = 1.32233e-05 3.05176e-07 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022507 | 0.022507 | 0.022507 | 0.0 | 85.33 Neigh | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 2.83 Comm | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.00234 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25612 -329.79522 -329.79522 -45.841405 38.67117 10.393432 -186.58882 -329.79522 0 25630 -329.79553 -329.79553 17.137896 25.939248 3.3946252 22.079816 -329.79553 0 Loop time of 0.0409269 on 1 procs for 18 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.79521842 -329.795531934 -329.795531934 Force two-norm initial, final = 0.244064 0.0441018 Force max component initial, final = 0.232002 0.0322485 Final line search alpha, max atom move = 4.27358e-06 1.37817e-07 Iterations, force evaluations = 18 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026706 | 0.026706 | 0.026706 | 0.0 | 65.25 Neigh | 0.0099921 | 0.0099921 | 0.0099921 | 0.0 | 24.41 Comm | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002668 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25630 -329.81729 -329.81729 -76.003709 62.205139 -11.911425 -278.30484 -329.81729 0 25643 -329.81797 -329.81797 33.046128 33.045703 29.990514 36.102168 -329.81797 0 Loop time of 0.0309219 on 1 procs for 13 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.817293376 -329.817965657 -329.817965657 Force two-norm initial, final = 0.367652 0.0806009 Force max component initial, final = 0.34601 0.0448884 Final line search alpha, max atom move = 1.11454e-06 5.00297e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021559 | 0.021559 | 0.021559 | 0.0 | 69.72 Neigh | 0.0062819 | 0.0062819 | 0.0062819 | 0.0 | 20.32 Comm | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.001972 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 25643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25643 -329.84814 -329.84814 -104.91986 53.562414 4.8772791 -373.19926 -329.84814 0 25660 -329.84994 -329.84994 13.437031 23.107462 23.471248 -6.2676172 -329.84994 0 Loop time of 0.055835 on 1 procs for 17 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.848136037 -329.849937188 -329.849937188 Force two-norm initial, final = 0.484432 0.0600346 Force max component initial, final = 0.463918 0.0291713 Final line search alpha, max atom move = 1.94057e-06 5.6609e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041033 | 0.041033 | 0.041033 | 0.0 | 73.49 Neigh | 0.010711 | 0.010711 | 0.010711 | 0.0 | 19.18 Comm | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Other | | 0.002498 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 28 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 : 25660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25660 -329.88928 -329.88928 -170.07619 20.070833 -11.732222 -518.56718 -329.88928 0 25700 -329.89408 -329.89408 -19.019421 2.4948119 -64.464388 4.9113137 -329.89408 0 25708 -329.8942 -329.8942 9.8400912 12.284287 -8.0015156 25.237502 -329.8942 0 Loop time of 0.152225 on 1 procs for 48 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.889280147 -329.894195393 -329.894195393 Force two-norm initial, final = 0.672537 0.053541 Force max component initial, final = 0.644511 0.03137 Final line search alpha, max atom move = 3.05027e-06 9.56868e-08 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11906 | 0.11906 | 0.11906 | 0.0 | 78.22 Neigh | 0.016066 | 0.016066 | 0.016066 | 0.0 | 10.55 Comm | 0.002722 | 0.002722 | 0.002722 | 0.0 | 1.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Other | | 0.01429 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25708 -329.94653 -329.94653 -217.45487 -1.0399964 -52.036572 -599.28806 -329.94653 0 25729 -329.95074 -329.95074 16.906914 16.213024 23.88457 10.623149 -329.95074 0 Loop time of 0.0438521 on 1 procs for 21 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.946527042 -329.950736507 -329.950736507 Force two-norm initial, final = 0.776722 0.0524474 Force max component initial, final = 0.74461 0.0296665 Final line search alpha, max atom move = 2.60541e-06 7.72933e-08 Iterations, force evaluations = 21 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028304 | 0.028304 | 0.028304 | 0.0 | 64.54 Neigh | 0.011126 | 0.011126 | 0.011126 | 0.0 | 25.37 Comm | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.002775 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 28 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 : 25729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25729 -330.01377 -330.01377 -227.81606 20.997442 -24.112693 -680.33293 -330.01377 0 25796 -330.02156 -330.02156 32.128061 35.696614 36.048438 24.63913 -330.02156 0 Loop time of 0.107872 on 1 procs for 67 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 = -330.01376923 -330.021558201 -330.021558201 Force two-norm initial, final = 0.873926 0.0838418 Force max component initial, final = 0.845016 0.0447575 Final line search alpha, max atom move = 1.26304e-06 5.65305e-08 Iterations, force evaluations = 67 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071175 | 0.071175 | 0.071175 | 0.0 | 65.98 Neigh | 0.025315 | 0.025315 | 0.025315 | 0.0 | 23.47 Comm | 0.0039225 | 0.0039225 | 0.0039225 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.07 Other | | 0.00738 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 25796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25796 -330.09515 -330.09515 -216.3106 78.554838 -10.320434 -717.16619 -330.09515 0 25800 -330.09666 -330.09666 -945.06188 -974.33052 -597.81707 -1263.038 -330.09666 0 25828 -330.10125 -330.10125 43.787513 69.990651 18.160814 43.211074 -330.10125 0 Loop time of 0.052304 on 1 procs for 32 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.095152582 -330.101252537 -330.101252537 Force two-norm initial, final = 0.925848 0.115674 Force max component initial, final = 0.89041 0.0868474 Final line search alpha, max atom move = 8.78482e-07 7.62939e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037956 | 0.037956 | 0.037956 | 0.0 | 72.57 Neigh | 0.0088134 | 0.0088134 | 0.0088134 | 0.0 | 16.85 Comm | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 3.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.11 Other | | 0.003661 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 25828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25828 -330.17908 -330.17908 -205.92871 116.87368 -20.539271 -714.12053 -330.17908 0 25878 -330.18924 -330.18924 -2.0088992 52.399807 -43.765666 -14.660839 -330.18924 0 Loop time of 0.07566 on 1 procs for 50 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.179082533 -330.189243946 -330.189243946 Force two-norm initial, final = 0.933291 0.0934547 Force max component initial, final = 0.886302 0.064994 Final line search alpha, max atom move = 1.17386e-06 7.62939e-08 Iterations, force evaluations = 50 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051982 | 0.051982 | 0.051982 | 0.0 | 68.70 Neigh | 0.015949 | 0.015949 | 0.015949 | 0.0 | 21.08 Comm | 0.0027168 | 0.0027168 | 0.0027168 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.09 Other | | 0.004947 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 25878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25878 -330.27023 -330.27023 -265.36626 61.878877 -66.528442 -791.44921 -330.27023 0 25900 -330.27578 -330.27578 -54.38462 -120.23686 -151.18335 108.26634 -330.27578 0 25930 -330.27699 -330.27699 18.919536 -6.6339151 47.302469 16.090054 -330.27699 0 Loop time of 0.0923412 on 1 procs for 52 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.270231041 -330.276988201 -330.276988201 Force two-norm initial, final = 1.02075 0.0748986 Force max component initial, final = 0.981951 0.0586714 Final line search alpha, max atom move = 1.21312e-06 7.11756e-08 Iterations, force evaluations = 52 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060544 | 0.060544 | 0.060544 | 0.0 | 65.57 Neigh | 0.022386 | 0.022386 | 0.022386 | 0.0 | 24.24 Comm | 0.0033453 | 0.0033453 | 0.0033453 | 0.0 | 3.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.08 Other | | 0.005973 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25930 -330.35316 -330.35316 -251.27318 -68.763412 43.964323 -729.02046 -330.35316 0 25976 -330.3607 -330.3607 20.100385 -17.45106 19.508288 58.243928 -330.3607 0 Loop time of 0.0735979 on 1 procs for 46 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.353163999 -330.36070272 -330.36070272 Force two-norm initial, final = 0.942045 0.0892193 Force max component initial, final = 0.904169 0.0722611 Final line search alpha, max atom move = 1.08124e-06 7.81316e-08 Iterations, force evaluations = 46 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048961 | 0.048961 | 0.048961 | 0.0 | 66.52 Neigh | 0.017301 | 0.017301 | 0.017301 | 0.0 | 23.51 Comm | 0.002599 | 0.002599 | 0.002599 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.004676 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 39 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25976 -330.42807 -330.42807 -248.46439 -162.34665 41.097367 -624.14388 -330.42807 0 26000 -330.43461 -330.43461 -83.20069 -81.41334 -127.3688 -40.81993 -330.43461 0 26047 -330.43832 -330.43832 79.763874 96.702671 60.593947 81.995005 -330.43832 0 Loop time of 0.115048 on 1 procs for 71 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.428065617 -330.438322353 -330.438322353 Force two-norm initial, final = 0.831925 0.176085 Force max component initial, final = 0.773834 0.119844 Final line search alpha, max atom move = 2.13912e-07 2.56361e-08 Iterations, force evaluations = 71 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078059 | 0.078059 | 0.078059 | 0.0 | 67.85 Neigh | 0.024582 | 0.024582 | 0.024582 | 0.0 | 21.37 Comm | 0.0040367 | 0.0040367 | 0.0040367 | 0.0 | 3.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.08 Other | | 0.008259 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 26047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26047 -330.49334 -330.49334 -169.98924 -124.65096 116.09482 -501.41159 -330.49334 0 26058 -330.49592 -330.49592 43.875273 55.507971 64.156631 11.961216 -330.49592 0 Loop time of 0.0621612 on 1 procs for 11 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.493341474 -330.49592334 -330.49592334 Force two-norm initial, final = 0.68651 0.133073 Force max component initial, final = 0.621424 0.0794778 Final line search alpha, max atom move = 4.7997e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053484 | 0.053484 | 0.053484 | 0.0 | 86.04 Neigh | 0.0051622 | 0.0051622 | 0.0051622 | 0.0 | 8.30 Comm | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.05 Other | | 0.002363 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26058 -330.53034 -330.53034 -147.01369 -201.97658 152.74263 -391.80712 -330.53034 0 26091 -330.53553 -330.53553 52.926247 5.2989716 30.584032 122.89574 -330.53553 0 Loop time of 0.135554 on 1 procs for 33 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.53034135 -330.535527587 -330.535527587 Force two-norm initial, final = 0.609839 0.177189 Force max component initial, final = 0.485476 0.152309 Final line search alpha, max atom move = 2.50458e-07 3.8147e-08 Iterations, force evaluations = 33 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098246 | 0.098246 | 0.098246 | 0.0 | 72.48 Neigh | 0.030604 | 0.030604 | 0.030604 | 0.0 | 22.58 Comm | 0.002506 | 0.002506 | 0.002506 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.04 Other | | 0.004145 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26091 -330.55134 -330.55134 -57.649378 -256.46317 172.76658 -89.251536 -330.55134 0 26100 -330.55197 -330.55197 10.749078 50.537083 6.9323426 -25.222191 -330.55197 0 26101 -330.55197 -330.55197 10.749078 50.537083 6.9323426 -25.222191 -330.55197 0 Loop time of 0.044028 on 1 procs for 10 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.551339963 -330.551971429 -330.551971429 Force two-norm initial, final = 0.407191 0.0899366 Force max component initial, final = 0.317702 0.0626222 Final line search alpha, max atom move = 1.21832e-06 7.62939e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024087 | 0.024087 | 0.024087 | 0.0 | 54.71 Neigh | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 2.20 Comm | 0.016448 | 0.016448 | 0.016448 | 0.0 | 37.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.06 Other | | 0.002473 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 26101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26101 -330.54718 -330.54718 5.8384206 -153.73031 186.3752 -15.12963 -330.54718 0 26119 -330.54856 -330.54856 97.291035 160.18063 66.65527 65.037205 -330.54856 0 Loop time of 0.0733531 on 1 procs for 18 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.54717963 -330.548555866 -330.548555866 Force two-norm initial, final = 0.305718 0.260647 Force max component initial, final = 0.230861 0.198462 Final line search alpha, max atom move = 1.28336e-07 2.54698e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043198 | 0.043198 | 0.043198 | 0.0 | 58.89 Neigh | 0.0060878 | 0.0060878 | 0.0060878 | 0.0 | 8.30 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 29.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.05 Other | | 0.002759 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26119 -330.52854 -330.52854 190.55178 35.15072 269.67417 266.83044 -330.52854 0 26129 -330.5289 -330.5289 3.8842603 -6.3701189 15.824198 2.1987019 -330.5289 0 Loop time of 0.0355411 on 1 procs for 10 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.528543573 -330.528897696 -330.528897696 Force two-norm initial, final = 0.47786 0.04408 Force max component initial, final = 0.334012 0.0195996 Final line search alpha, max atom move = 3.89263e-06 7.62939e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025606 | 0.025606 | 0.025606 | 0.0 | 72.05 Neigh | 0.0060816 | 0.0060816 | 0.0060816 | 0.0 | 17.11 Comm | 0.001205 | 0.001205 | 0.001205 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002622 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26129 -330.49789 -330.49789 169.72824 -80.973545 238.29028 351.86798 -330.49789 0 26139 -330.49902 -330.49902 6.4778069 -0.52339206 35.859059 -15.902246 -330.49902 0 Loop time of 0.0332119 on 1 procs for 10 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 = -330.4978867 -330.49902075 -330.49902075 Force two-norm initial, final = 0.552757 0.0753436 Force max component initial, final = 0.435893 0.0444241 Final line search alpha, max atom move = 1.7174e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024318 | 0.024318 | 0.024318 | 0.0 | 73.22 Neigh | 0.0052378 | 0.0052378 | 0.0052378 | 0.0 | 15.77 Comm | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.0025 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26139 -330.46382 -330.46382 202.76517 -51.59858 251.80263 408.09144 -330.46382 0 26153 -330.46598 -330.46598 74.374018 98.324565 26.777054 98.020435 -330.46598 0 Loop time of 0.0418439 on 1 procs for 14 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.463816638 -330.465981914 -330.465981914 Force two-norm initial, final = 0.613101 0.184398 Force max component initial, final = 0.505625 0.121874 Final line search alpha, max atom move = 2.38188e-07 2.90288e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02807 | 0.02807 | 0.02807 | 0.0 | 67.08 Neigh | 0.0091703 | 0.0091703 | 0.0091703 | 0.0 | 21.92 Comm | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.07 Other | | 0.003068 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26153 -330.43096 -330.43096 267.75098 45.583313 223.3296 534.34003 -330.43096 0 26186 -330.43436 -330.43436 25.870627 -29.772123 1.8895338 105.49447 -330.43436 0 Loop time of 0.058183 on 1 procs for 33 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430958033 -330.434362904 -330.434362904 Force two-norm initial, final = 0.741979 0.142637 Force max component initial, final = 0.662135 0.130723 Final line search alpha, max atom move = 5.83629e-07 7.62939e-08 Iterations, force evaluations = 33 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038786 | 0.038786 | 0.038786 | 0.0 | 66.66 Neigh | 0.01359 | 0.01359 | 0.01359 | 0.0 | 23.36 Comm | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.003671 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26186 -330.40501 -330.40501 190.78434 -80.843024 161.22418 491.97188 -330.40501 0 26200 -330.40617 -330.40617 -22.677951 -41.412591 -43.244242 16.622982 -330.40617 0 26204 -330.4062 -330.4062 10.262864 -15.454143 21.233957 25.008779 -330.4062 0 Loop time of 0.0451159 on 1 procs for 18 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.405013997 -330.406197223 -330.406197223 Force two-norm initial, final = 0.657339 0.0591467 Force max component initial, final = 0.609787 0.0309924 Final line search alpha, max atom move = 2.06902e-06 6.41238e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030833 | 0.030833 | 0.030833 | 0.0 | 68.34 Neigh | 0.0092893 | 0.0092893 | 0.0092893 | 0.0 | 20.59 Comm | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 3.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.00336 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26204 -330.38351 -330.38351 140.05978 -62.062105 142.21491 340.02655 -330.38351 0 26229 -330.38516 -330.38516 21.380252 23.449405 31.083049 9.6083025 -330.38516 0 Loop time of 0.0427849 on 1 procs for 25 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.383509093 -330.385158513 -330.385158513 Force two-norm initial, final = 0.477653 0.0639274 Force max component initial, final = 0.421533 0.0385382 Final line search alpha, max atom move = 1.63316e-06 6.29392e-08 Iterations, force evaluations = 25 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029751 | 0.029751 | 0.029751 | 0.0 | 69.54 Neigh | 0.0087936 | 0.0087936 | 0.0087936 | 0.0 | 20.55 Comm | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.06 Other | | 0.002726 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26229 -330.37182 -330.37182 111.16923 -3.0032704 106.75118 229.75977 -330.37182 0 26261 -330.37293 -330.37293 3.9893915 4.9566239 -13.495573 20.507123 -330.37293 0 Loop time of 0.0662131 on 1 procs for 32 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.37182035 -330.372925527 -330.372925527 Force two-norm initial, final = 0.325348 0.0416049 Force max component initial, final = 0.284871 0.0254257 Final line search alpha, max atom move = 4.45802e-06 1.13348e-07 Iterations, force evaluations = 32 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043548 | 0.043548 | 0.043548 | 0.0 | 65.77 Neigh | 0.015468 | 0.015468 | 0.015468 | 0.0 | 23.36 Comm | 0.0023885 | 0.0023885 | 0.0023885 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.10 Other | | 0.004745 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 26261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26261 -330.36974 -330.36974 52.431813 5.7735736 14.523079 136.99879 -330.36974 0 26262 -330.36974 -330.36974 52.431813 5.7735736 14.523079 136.99879 -330.36974 0 Loop time of 0.0171239 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.369742435 -330.369742435 -330.369742435 Force two-norm initial, final = 0.176015 0.176015 Force max component initial, final = 0.169879 0.169879 Final line search alpha, max atom move = 2.24553e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014464 | 0.014464 | 0.014464 | 0.0 | 84.47 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 4.14 Comm | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001416 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26262 -330.37647 -330.37647 61.075299 34.982152 -4.5168833 152.76063 -330.37647 0 26289 -330.37647 -330.37647 58.672915 32.949506 -6.2108126 149.28005 -330.37647 0 Loop time of 0.0776491 on 1 procs for 27 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376468715 -330.376469108 -330.376469108 Force two-norm initial, final = 0.197178 0.192558 Force max component initial, final = 0.189424 0.185108 Final line search alpha, max atom move = 0.0135056 0.0025 Iterations, force evaluations = 27 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047206 | 0.047206 | 0.047206 | 0.0 | 60.79 Neigh | 0.02212 | 0.02212 | 0.02212 | 0.0 | 28.49 Comm | 0.0031533 | 0.0031533 | 0.0031533 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.08 Other | | 0.00511 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 26289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26289 -330.39225 -330.39225 26.554301 83.86484 -70.029788 65.827851 -330.39225 0 26290 -330.39225 -330.39225 26.554301 83.86484 -70.029788 65.827851 -330.39225 0 Loop time of 0.0318692 on 1 procs for 1 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.392253232 -330.392253232 -330.392253232 Force two-norm initial, final = 0.161508 0.161508 Force max component initial, final = 0.103993 0.103993 Final line search alpha, max atom move = 3.66822e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029379 | 0.029379 | 0.029379 | 0.0 | 92.19 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 2.28 Comm | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.04 Other | | 0.001283 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26290 -330.41493 -330.41493 -47.156777 141.69416 -173.26608 -109.89841 -330.41493 0 26300 -330.41548 -330.41548 -1.4423597 -19.621802 -2.6819465 17.97667 -330.41548 0 26305 -330.41554 -330.41554 16.024633 32.554495 -1.3716831 16.891087 -330.41554 0 Loop time of 0.0775211 on 1 procs for 15 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.414926538 -330.415540991 -330.415540991 Force two-norm initial, final = 0.324097 0.0482344 Force max component initial, final = 0.214851 0.0403584 Final line search alpha, max atom move = 3.38847e-06 1.36753e-07 Iterations, force evaluations = 15 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06886 | 0.06886 | 0.06886 | 0.0 | 88.83 Neigh | 0.0049994 | 0.0049994 | 0.0049994 | 0.0 | 6.45 Comm | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 1.44 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.04 Other | | 0.002491 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 26305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26305 -330.44321 -330.44321 -95.498374 87.102376 -139.03573 -234.56177 -330.44321 0 26317 -330.44377 -330.44377 24.648766 10.843014 14.882335 48.220949 -330.44377 0 Loop time of 0.0567641 on 1 procs for 12 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.443205009 -330.443766716 -330.443766716 Force two-norm initial, final = 0.367251 0.071449 Force max component initial, final = 0.290837 0.0597948 Final line search alpha, max atom move = 1.27593e-06 7.62939e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049217 | 0.049217 | 0.049217 | 0.0 | 86.71 Neigh | 0.0043547 | 0.0043547 | 0.0043547 | 0.0 | 7.67 Comm | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.06 Other | | 0.00212 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26317 -330.47304 -330.47304 -113.2203 53.36128 -146.2576 -246.76457 -330.47304 0 26337 -330.47464 -330.47464 5.094659 -5.1490079 13.359606 7.0733789 -330.47464 0 Loop time of 0.098628 on 1 procs for 20 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.473039969 -330.474644728 -330.474644728 Force two-norm initial, final = 0.385371 0.0367605 Force max component initial, final = 0.30593 0.0165623 Final line search alpha, max atom move = 5.60706e-06 9.28659e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068594 | 0.068594 | 0.068594 | 0.0 | 69.55 Neigh | 0.025436 | 0.025436 | 0.025436 | 0.0 | 25.79 Comm | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.04 Other | | 0.002952 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 21 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 : 26337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26337 -330.50377 -330.50377 -142.03111 35.098921 -166.51147 -294.68079 -330.50377 0 26345 -330.50461 -330.50461 -33.140746 -32.417393 -96.007575 29.00273 -330.50461 0 Loop time of 0.0530982 on 1 procs for 8 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.503766393 -330.504609179 -330.504609179 Force two-norm initial, final = 0.438197 0.138559 Force max component initial, final = 0.365289 0.119 Final line search alpha, max atom move = 5.88311e-07 7.00088e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03629 | 0.03629 | 0.03629 | 0.0 | 68.35 Neigh | 0.013706 | 0.013706 | 0.013706 | 0.0 | 25.81 Comm | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.06 Other | | 0.002118 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 26345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26345 -330.52917 -330.52917 -159.08044 24.270173 -277.28273 -224.22875 -330.52917 0 26370 -330.53114 -330.53114 -14.352082 -32.139776 -11.26319 0.34671894 -330.53114 0 Loop time of 0.0712488 on 1 procs for 25 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.529170777 -330.531141178 -330.531141178 Force two-norm initial, final = 0.461541 0.0506012 Force max component initial, final = 0.343684 0.039823 Final line search alpha, max atom move = 4.03531e-06 1.60698e-07 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054619 | 0.054619 | 0.054619 | 0.0 | 76.66 Neigh | 0.0053022 | 0.0053022 | 0.0053022 | 0.0 | 7.44 Comm | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.05 Other | | 0.01003 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 26370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26370 -330.54775 -330.54775 -86.359124 81.223664 -187.08261 -153.21842 -330.54775 0 26389 -330.54828 -330.54828 -14.956389 -19.79727 -12.103585 -12.968312 -330.54828 0 Loop time of 0.0940838 on 1 procs for 19 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.547747978 -330.54827943 -330.54827943 Force two-norm initial, final = 0.324473 0.0510139 Force max component initial, final = 0.23185 0.024528 Final line search alpha, max atom move = 3.99151e-06 9.79037e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058973 | 0.058973 | 0.058973 | 0.0 | 62.68 Neigh | 0.030613 | 0.030613 | 0.030613 | 0.0 | 32.54 Comm | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.04 Other | | 0.003064 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 26389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26389 -330.55051 -330.55051 -3.486456 168.84462 -167.40286 -11.901129 -330.55051 0 26391 -330.55054 -330.55054 11.748619 17.045917 5.5433639 12.656577 -330.55054 0 Loop time of 0.0272491 on 1 procs for 2 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.550508966 -330.550540166 -330.550540166 Force two-norm initial, final = 0.297682 0.0478339 Force max component initial, final = 0.209233 0.0211183 Final line search alpha, max atom move = 3.6127e-06 7.62939e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024545 | 0.024545 | 0.024545 | 0.0 | 90.08 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 3.90 Comm | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.05 Other | | 0.001177 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26391 -330.53273 -330.53273 113.18263 257.2335 -117.45402 199.7684 -330.53273 0 26400 -330.5333 -330.5333 28.759466 85.989225 11.8063 -11.517126 -330.5333 0 Loop time of 0.0672832 on 1 procs for 9 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.53273074 -330.53329545 -330.53329545 Force two-norm initial, final = 0.440504 0.111627 Force max component initial, final = 0.31876 0.106549 Final line search alpha, max atom move = 7.01429e-07 7.47363e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036142 | 0.036142 | 0.036142 | 0.0 | 53.72 Neigh | 0.028123 | 0.028123 | 0.028123 | 0.0 | 41.80 Comm | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.04 Other | | 0.002059 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26400 -330.49287 -330.49287 206.95289 328.69223 -75.731267 367.8977 -330.49287 0 26416 -330.49435 -330.49435 12.025649 7.8595349 8.2624121 19.955 -330.49435 0 Loop time of 0.0565681 on 1 procs for 16 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.492874296 -330.494345527 -330.494345527 Force two-norm initial, final = 0.634028 0.0385632 Force max component initial, final = 0.455931 0.0247298 Final line search alpha, max atom move = 5.7605e-06 1.42456e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046553 | 0.046553 | 0.046553 | 0.0 | 82.30 Neigh | 0.0067539 | 0.0067539 | 0.0067539 | 0.0 | 11.94 Comm | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.06 Other | | 0.0021 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 26416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26416 -330.43144 -330.43144 242.64617 202.99807 -49.768148 574.70858 -330.43144 0 26434 -330.43514 -330.43514 9.2644479 18.758388 -21.531106 30.566062 -330.43514 0 Loop time of 0.0792911 on 1 procs for 18 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431442471 -330.435136943 -330.435136943 Force two-norm initial, final = 0.790376 0.0623866 Force max component initial, final = 0.712366 0.0378829 Final line search alpha, max atom move = 1.99087e-06 7.542e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054794 | 0.054794 | 0.054794 | 0.0 | 69.11 Neigh | 0.020168 | 0.020168 | 0.020168 | 0.0 | 25.44 Comm | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.05 Other | | 0.002872 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 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 : 26434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26434 -330.35476 -330.35476 267.33141 133.69102 -51.689093 719.9923 -330.35476 0 26452 -330.35932 -330.35932 54.970284 104.85294 24.883962 35.173951 -330.35932 0 Loop time of 0.0925221 on 1 procs for 18 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.354759667 -330.359317866 -330.359317866 Force two-norm initial, final = 0.942404 0.154886 Force max component initial, final = 0.892653 0.130045 Final line search alpha, max atom move = 3.51141e-07 4.56641e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065432 | 0.065432 | 0.065432 | 0.0 | 70.72 Neigh | 0.0098481 | 0.0098481 | 0.0098481 | 0.0 | 10.64 Comm | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.04 Other | | 0.01552 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 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 : 26452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26452 -330.26464 -330.26464 325.57111 131.82643 15.541429 829.34548 -330.26464 0 26483 -330.27397 -330.27397 23.023173 19.454999 17.297632 32.316888 -330.27397 0 Loop time of 0.103548 on 1 procs for 31 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.264638229 -330.273973402 -330.273973402 Force two-norm initial, final = 1.09373 0.0837599 Force max component initial, final = 1.02845 0.0400686 Final line search alpha, max atom move = 1.12677e-06 4.51481e-08 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068969 | 0.068969 | 0.068969 | 0.0 | 66.61 Neigh | 0.028087 | 0.028087 | 0.028087 | 0.0 | 27.12 Comm | 0.0023136 | 0.0023136 | 0.0023136 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.05 Other | | 0.004123 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 36 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 : 26483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26483 -330.1759 -330.1759 288.7513 -26.155817 30.08276 862.32695 -330.1759 0 26500 -330.1827 -330.1827 -228.25905 -357.24605 -254.54237 -72.988715 -330.1827 0 26515 -330.18384 -330.18384 -48.912501 -56.515588 -62.802219 -27.419697 -330.18384 0 Loop time of 0.0568659 on 1 procs for 32 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.175896171 -330.183840766 -330.183840766 Force two-norm initial, final = 1.1055 0.132449 Force max component initial, final = 1.06969 0.0779297 Final line search alpha, max atom move = 6.27929e-07 4.89344e-08 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038814 | 0.038814 | 0.038814 | 0.0 | 68.25 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 20.94 Comm | 0.0020885 | 0.0020885 | 0.0020885 | 0.0 | 3.67 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Other | | 0.003996 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 32 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 : 26515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26515 -330.08649 -330.08649 212.16694 -143.01667 -33.867316 813.38481 -330.08649 0 26594 -330.09848 -330.09848 6.306416 -2.9309511 2.2040691 19.64613 -330.09848 0 Loop time of 0.115403 on 1 procs for 79 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.086491045 -330.098483517 -330.098483517 Force two-norm initial, final = 1.05981 0.0338389 Force max component initial, final = 1.00935 0.024373 Final line search alpha, max atom move = 9.48461e-06 2.31168e-07 Iterations, force evaluations = 79 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073226 | 0.073226 | 0.073226 | 0.0 | 63.45 Neigh | 0.029792 | 0.029792 | 0.029792 | 0.0 | 25.82 Comm | 0.0045743 | 0.0045743 | 0.0045743 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.09 Other | | 0.007705 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26594 -330.00937 -330.00937 266.95043 -79.480291 41.166357 839.16522 -330.00937 0 26600 -330.01378 -330.01378 -15.736505 99.550939 53.922028 -200.68248 -330.01378 0 26669 -330.01676 -330.01676 6.2768005 0.096023648 1.3776008 17.356777 -330.01676 0 Loop time of 0.11681 on 1 procs for 75 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.00936708 -330.016758564 -330.016758564 Force two-norm initial, final = 1.08139 0.0305933 Force max component initial, final = 1.04161 0.0215392 Final line search alpha, max atom move = 1.02412e-05 2.20589e-07 Iterations, force evaluations = 75 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074077 | 0.074077 | 0.074077 | 0.0 | 63.42 Neigh | 0.030425 | 0.030425 | 0.030425 | 0.0 | 26.05 Comm | 0.0044422 | 0.0044422 | 0.0044422 | 0.0 | 3.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.07 Other | | 0.007762 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26669 -330.00761 -330.00761 39.493939 10.933786 -1.9151333 109.46317 -330.00761 0 26670 -330.00761 -330.00761 39.493939 10.933786 -1.9151333 109.46317 -330.00761 0 Loop time of 0.014889 on 1 procs for 1 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.007614981 -330.007614981 -330.007614981 Force two-norm initial, final = 0.141575 0.141575 Force max component initial, final = 0.135916 0.135916 Final line search alpha, max atom move = 5.61331e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012559 | 0.012559 | 0.012559 | 0.0 | 84.35 Neigh | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 4.97 Comm | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001169 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26670 -329.92857 -329.92857 307.3861 -23.649478 38.411098 907.39668 -329.92857 0 26697 -329.93571 -329.93571 21.31563 13.653511 40.040056 10.253324 -329.93571 0 Loop time of 0.0519099 on 1 procs for 27 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.928570968 -329.93570792 -329.93570792 Force two-norm initial, final = 1.16498 0.0756994 Force max component initial, final = 1.12668 0.0497387 Final line search alpha, max atom move = 1.5339e-06 7.62939e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036556 | 0.036556 | 0.036556 | 0.0 | 70.42 Neigh | 0.0097888 | 0.0097888 | 0.0097888 | 0.0 | 18.86 Comm | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003706 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 25 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 : 26697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26697 -329.87254 -329.87254 269.17236 11.562646 76.937099 719.01733 -329.87254 0 26700 -329.87286 -329.87286 163.38183 154.09654 154.02566 182.0233 -329.87286 0 26776 -329.8807 -329.8807 11.272114 9.6198433 11.050951 13.145548 -329.8807 0 Loop time of 0.154771 on 1 procs for 79 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.872543067 -329.880698623 -329.880698623 Force two-norm initial, final = 0.922468 0.0303839 Force max component initial, final = 0.893122 0.0163277 Final line search alpha, max atom move = 1.21701e-05 1.9871e-07 Iterations, force evaluations = 79 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095946 | 0.095946 | 0.095946 | 0.0 | 61.99 Neigh | 0.047139 | 0.047139 | 0.047139 | 0.0 | 30.46 Comm | 0.0043933 | 0.0043933 | 0.0043933 | 0.0 | 2.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.05 Other | | 0.007195 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26776 -329.83505 -329.83505 211.67211 7.2254889 39.696305 588.09455 -329.83505 0 26785 -329.837 -329.837 54.490414 75.090382 68.891736 19.489125 -329.837 0 Loop time of 0.0639369 on 1 procs for 9 steps with 116 atoms 37.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.835048459 -329.837000584 -329.837000584 Force two-norm initial, final = 0.753212 0.141115 Force max component initial, final = 0.730761 0.0933399 Final line search alpha, max atom move = 3.60404e-07 3.36401e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055995 | 0.055995 | 0.055995 | 0.0 | 87.58 Neigh | 0.0051038 | 0.0051038 | 0.0051038 | 0.0 | 7.98 Comm | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Other | | 0.001891 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 14 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 : 26785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26785 -329.80293 -329.80293 203.53322 53.004391 87.042961 470.55231 -329.80293 0 26800 -329.80542 -329.80542 62.652907 105.02268 21.1176 61.818441 -329.80542 0 26825 -329.80614 -329.80614 18.122208 16.461922 19.710953 18.193749 -329.80614 0 Loop time of 0.112854 on 1 procs for 40 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.802925729 -329.806139096 -329.806139096 Force two-norm initial, final = 0.617607 0.0445698 Force max component initial, final = 0.584834 0.0245038 Final line search alpha, max atom move = 4.03911e-06 9.89734e-08 Iterations, force evaluations = 40 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060922 | 0.060922 | 0.060922 | 0.0 | 53.98 Neigh | 0.045822 | 0.045822 | 0.045822 | 0.0 | 40.60 Comm | 0.0024152 | 0.0024152 | 0.0024152 | 0.0 | 2.14 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.05 Other | | 0.003626 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26825 -329.78348 -329.78348 112.18602 -18.721835 26.953305 328.32659 -329.78348 0 26841 -329.78438 -329.78438 9.5875836 13.614156 -17.307299 32.455894 -329.78438 0 Loop time of 0.0782731 on 1 procs for 16 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.783480648 -329.78438142 -329.78438142 Force two-norm initial, final = 0.422151 0.0640856 Force max component initial, final = 0.408166 0.0403454 Final line search alpha, max atom move = 2.45255e-06 9.89492e-08 Iterations, force evaluations = 16 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036783 | 0.036783 | 0.036783 | 0.0 | 46.99 Neigh | 0.037713 | 0.037713 | 0.037713 | 0.0 | 48.18 Comm | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.04 Other | | 0.002363 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 24 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 : 26841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26841 -329.77033 -329.77033 61.810867 -20.895785 -17.34593 223.67432 -329.77033 0 26862 -329.77132 -329.77132 25.926887 -2.8169715 8.8832333 71.714401 -329.77132 0 Loop time of 0.0703111 on 1 procs for 21 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.7703291 -329.771319525 -329.771319525 Force two-norm initial, final = 0.293728 0.0968092 Force max component initial, final = 0.278101 0.0891633 Final line search alpha, max atom move = 8.18946e-07 7.30199e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056015 | 0.056015 | 0.056015 | 0.0 | 79.67 Neigh | 0.0095897 | 0.0095897 | 0.0095897 | 0.0 | 13.64 Comm | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.05 Other | | 0.003045 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26862 -329.76506 -329.76506 46.052952 -22.105201 5.6501147 154.61394 -329.76506 0 26865 -329.76506 -329.76506 22.776571 11.887032 19.633036 36.809647 -329.76506 0 Loop time of 0.0225489 on 1 procs for 3 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.765057094 -329.765063594 -329.765063594 Force two-norm initial, final = 0.197898 0.0654086 Force max component initial, final = 0.19225 0.045766 Final line search alpha, max atom move = 2.4815e-06 1.13568e-07 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017773 | 0.017773 | 0.017773 | 0.0 | 78.82 Neigh | 0.0021939 | 0.0021939 | 0.0021939 | 0.0 | 9.73 Comm | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.12 Other | | 0.001853 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26865 -329.7657 -329.7657 20.704627 17.417125 16.543434 28.153324 -329.7657 0 26866 -329.7657 -329.7657 20.704627 17.417125 16.543434 28.153324 -329.7657 0 Loop time of 0.0130398 on 1 procs for 1 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.76570059 -329.76570059 -329.76570059 Force two-norm initial, final = 0.0585208 0.0585208 Force max component initial, final = 0.0350072 0.0350072 Final line search alpha, max atom move = 2.17938e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010969 | 0.010969 | 0.010969 | 0.0 | 84.12 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 5.37 Comm | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.12 Other | | 0.0009906 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 26866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26866 -329.77318 -329.77318 -3.7281682 46.800186 13.489573 -71.474263 -329.77318 0 26868 -329.77319 -329.77319 8.2007695 6.6588551 1.8518436 16.09161 -329.77319 0 Loop time of 0.0144749 on 1 procs for 2 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.773179489 -329.773191641 -329.773191641 Force two-norm initial, final = 0.114228 0.0438547 Force max component initial, final = 0.0888745 0.0200105 Final line search alpha, max atom move = 4.78829e-06 9.58159e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01223 | 0.01223 | 0.01223 | 0.0 | 84.49 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 5.24 Comm | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.13 Other | | 0.001015 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 26868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26868 -329.78753 -329.78753 -45.027676 48.986091 -4.2903109 -179.77881 -329.78753 0 26877 -329.78795 -329.78795 16.621741 19.331446 4.2210562 26.31272 -329.78795 0 Loop time of 0.0279379 on 1 procs for 9 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.787533412 -329.787947425 -329.787947425 Force two-norm initial, final = 0.245799 0.0505489 Force max component initial, final = 0.223543 0.0327202 Final line search alpha, max atom move = 4.27971e-06 1.40033e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019482 | 0.019482 | 0.019482 | 0.0 | 69.73 Neigh | 0.005537 | 0.005537 | 0.005537 | 0.0 | 19.82 Comm | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.001911 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26877 -329.80985 -329.80985 -75.749057 58.413037 -8.9247637 -276.73544 -329.80985 0 26898 -329.81089 -329.81089 5.958124 10.299645 -2.7268643 10.301592 -329.81089 0 Loop time of 0.0504529 on 1 procs for 21 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.809852726 -329.81089453 -329.81089453 Force two-norm initial, final = 0.364875 0.0245157 Force max component initial, final = 0.344071 0.0128093 Final line search alpha, max atom move = 1.19123e-05 1.52588e-07 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036155 | 0.036155 | 0.036155 | 0.0 | 71.66 Neigh | 0.0087676 | 0.0087676 | 0.0087676 | 0.0 | 17.38 Comm | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003712 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26898 -329.84154 -329.84154 -134.77824 31.048501 -25.99804 -409.38517 -329.84154 0 26900 -329.84167 -329.84167 -49.521021 -64.980426 -69.569526 -14.013111 -329.84167 0 26929 -329.84322 -329.84322 7.5573025 14.355365 3.68237 4.634172 -329.84322 0 Loop time of 0.0606279 on 1 procs for 31 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.841541156 -329.843216677 -329.843216677 Force two-norm initial, final = 0.527494 0.0264524 Force max component initial, final = 0.508931 0.0178408 Final line search alpha, max atom move = 8.84275e-06 1.57762e-07 Iterations, force evaluations = 31 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043692 | 0.043692 | 0.043692 | 0.0 | 72.07 Neigh | 0.01025 | 0.01025 | 0.01025 | 0.0 | 16.91 Comm | 0.0021565 | 0.0021565 | 0.0021565 | 0.0 | 3.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.09 Other | | 0.004454 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 26929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26929 -329.88401 -329.88401 -183.15416 9.9310659 -30.336246 -529.05731 -329.88401 0 26958 -329.88677 -329.88677 33.591599 46.100807 13.726238 40.94775 -329.88677 0 Loop time of 0.0493331 on 1 procs for 29 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.884013347 -329.886773345 -329.886773345 Force two-norm initial, final = 0.67803 0.0887857 Force max component initial, final = 0.657563 0.0572771 Final line search alpha, max atom move = 1.24389e-06 7.12464e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033869 | 0.033869 | 0.033869 | 0.0 | 68.65 Neigh | 0.0106 | 0.0106 | 0.0106 | 0.0 | 21.49 Comm | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.003093 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26958 -329.93856 -329.93856 -195.06173 29.953252 -27.244897 -587.89354 -329.93856 0 26988 -329.94388 -329.94388 -11.010011 -14.236616 -17.332872 -1.4605444 -329.94388 0 Loop time of 0.0535619 on 1 procs for 30 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.938563712 -329.943879722 -329.943879722 Force two-norm initial, final = 0.763276 0.043282 Force max component initial, final = 0.730468 0.0215295 Final line search alpha, max atom move = 4.16053e-06 8.95742e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03824 | 0.03824 | 0.03824 | 0.0 | 71.39 Neigh | 0.0099154 | 0.0099154 | 0.0099154 | 0.0 | 18.51 Comm | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.003553 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26988 -330.00723 -330.00723 -258.53359 -10.354236 -62.56554 -702.68101 -330.00723 0 27000 -330.01256 -330.01256 142.92439 126.85238 35.745525 266.17525 -330.01256 0 27037 -330.01469 -330.01469 44.292856 34.747553 27.791241 70.339775 -330.01469 0 Loop time of 0.0890229 on 1 procs for 49 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.007227432 -330.014685426 -330.014685426 Force two-norm initial, final = 0.909621 0.10904 Force max component initial, final = 0.872826 0.0873823 Final line search alpha, max atom move = 6.63968e-07 5.8019e-08 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060477 | 0.060477 | 0.060477 | 0.0 | 67.93 Neigh | 0.02104 | 0.02104 | 0.02104 | 0.0 | 23.63 Comm | 0.002907 | 0.002907 | 0.002907 | 0.0 | 3.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.07 Other | | 0.004521 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 56 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 : 27037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27037 -330.08946 -330.08946 -209.48252 77.586633 -17.316 -688.7182 -330.08946 0 27089 -330.09552 -330.09552 28.260637 14.586567 24.043222 46.15212 -330.09552 0 Loop time of 0.176086 on 1 procs for 52 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.089460001 -330.095524265 -330.095524265 Force two-norm initial, final = 0.890812 0.0761542 Force max component initial, final = 0.855098 0.0573153 Final line search alpha, max atom move = 1.54737e-06 8.86877e-08 Iterations, force evaluations = 52 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14736 | 0.14736 | 0.14736 | 0.0 | 83.69 Neigh | 0.019782 | 0.019782 | 0.019782 | 0.0 | 11.23 Comm | 0.0030987 | 0.0030987 | 0.0030987 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.05 Other | | 0.005758 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 27089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27089 -330.17541 -330.17541 -230.07619 60.345899 -15.491494 -735.08297 -330.17541 0 27100 -330.17951 -330.17951 27.337315 41.834021 41.135497 -0.9575724 -330.17951 0 Loop time of 0.065263 on 1 procs for 11 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.175406974 -330.17950804 -330.17950804 Force two-norm initial, final = 0.947507 0.12189 Force max component initial, final = 0.912341 0.0518931 Final line search alpha, max atom move = 7.35106e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055653 | 0.055653 | 0.055653 | 0.0 | 85.27 Neigh | 0.0061579 | 0.0061579 | 0.0061579 | 0.0 | 9.44 Comm | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.04 Other | | 0.00229 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27100 -330.25445 -330.25445 -230.61505 42.804743 10.955519 -745.6054 -330.25445 0 27137 -330.27024 -330.27024 13.704485 60.936928 4.9980788 -24.821553 -330.27024 0 Loop time of 0.0931311 on 1 procs for 37 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.254454057 -330.270238324 -330.270238324 Force two-norm initial, final = 0.979298 0.109066 Force max component initial, final = 0.925113 0.075558 Final line search alpha, max atom move = 1.00974e-06 7.62939e-08 Iterations, force evaluations = 37 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060188 | 0.060188 | 0.060188 | 0.0 | 64.63 Neigh | 0.014223 | 0.014223 | 0.014223 | 0.0 | 15.27 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 15.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.06 Other | | 0.004605 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 27137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27137 -330.34717 -330.34717 -265.94644 -5.7868854 -4.630755 -787.42169 -330.34717 0 27200 -330.35957 -330.35957 -48.916783 -81.399624 148.9267 -214.27743 -330.35957 0 27223 -330.36115 -330.36115 25.3533 33.232394 9.6049088 33.222596 -330.36115 0 Loop time of 0.122258 on 1 procs for 86 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.347167042 -330.361147493 -330.361147493 Force two-norm initial, final = 1.01774 0.0665002 Force max component initial, final = 0.976616 0.0412189 Final line search alpha, max atom move = 1.85095e-06 7.62939e-08 Iterations, force evaluations = 86 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079254 | 0.079254 | 0.079254 | 0.0 | 64.83 Neigh | 0.030816 | 0.030816 | 0.030816 | 0.0 | 25.21 Comm | 0.0045602 | 0.0045602 | 0.0045602 | 0.0 | 3.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.09 Other | | 0.007504 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 27223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27223 -330.43283 -330.43283 -261.75726 -119.51941 27.214201 -692.96659 -330.43283 0 27243 -330.4384 -330.4384 26.654467 21.41003 22.100235 36.453138 -330.4384 0 Loop time of 0.037818 on 1 procs for 20 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.432826838 -330.438402148 -330.438402148 Force two-norm initial, final = 0.905502 0.0721341 Force max component initial, final = 0.85913 0.0452059 Final line search alpha, max atom move = 1.51494e-06 6.84843e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027406 | 0.027406 | 0.027406 | 0.0 | 72.47 Neigh | 0.0066757 | 0.0066757 | 0.0066757 | 0.0 | 17.65 Comm | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.00246 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 27243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27243 -330.49603 -330.49603 -239.96748 -211.79411 69.696934 -577.80526 -330.49603 0 27300 -330.50308 -330.50308 -193.49056 -285.36326 -243.98695 -51.121459 -330.50308 0 27311 -330.5037 -330.5037 50.094481 64.843721 51.943984 33.495737 -330.5037 0 Loop time of 0.0851798 on 1 procs for 68 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.4960315 -330.503698191 -330.503698191 Force two-norm initial, final = 0.793013 0.118168 Force max component initial, final = 0.716117 0.0803412 Final line search alpha, max atom move = 7.03725e-07 5.65381e-08 Iterations, force evaluations = 68 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058913 | 0.058913 | 0.058913 | 0.0 | 69.16 Neigh | 0.018026 | 0.018026 | 0.018026 | 0.0 | 21.16 Comm | 0.0029223 | 0.0029223 | 0.0029223 | 0.0 | 3.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.09 Other | | 0.005229 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 27311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27311 -330.54499 -330.54499 -169.45484 -221.29873 143.17984 -430.24564 -330.54499 0 27330 -330.54725 -330.54725 23.269847 22.59463 12.872484 34.342426 -330.54725 0 Loop time of 0.0388629 on 1 procs for 19 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.544993165 -330.547251325 -330.547251325 Force two-norm initial, final = 0.646539 0.0721256 Force max component initial, final = 0.533056 0.0425558 Final line search alpha, max atom move = 1.54936e-06 6.59343e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026184 | 0.026184 | 0.026184 | 0.0 | 67.37 Neigh | 0.0089071 | 0.0089071 | 0.0089071 | 0.0 | 22.92 Comm | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.002358 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 23 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 : 27330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27330 -330.5672 -330.5672 -106.74726 -257.15677 151.6159 -214.70089 -330.5672 0 27350 -330.56872 -330.56872 48.702051 56.958399 -4.8048433 93.952599 -330.56872 0 Loop time of 0.0397 on 1 procs for 20 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.567201695 -330.568716629 -330.568716629 Force two-norm initial, final = 0.464999 0.140428 Force max component initial, final = 0.318542 0.116387 Final line search alpha, max atom move = 3.27759e-07 3.8147e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028867 | 0.028867 | 0.028867 | 0.0 | 72.71 Neigh | 0.0066736 | 0.0066736 | 0.0066736 | 0.0 | 16.81 Comm | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.002742 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 27350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27350 -330.56808 -330.56808 32.719601 -161.57059 184.13322 75.596176 -330.56808 0 27354 -330.56815 -330.56815 20.855851 25.193354 18.410809 18.96339 -330.56815 0 Loop time of 0.0198369 on 1 procs for 4 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.568079043 -330.568149446 -330.568149446 Force two-norm initial, final = 0.319272 0.0561785 Force max component initial, final = 0.22805 0.0312109 Final line search alpha, max atom move = 2.07038e-06 6.46186e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016509 | 0.016509 | 0.016509 | 0.0 | 83.22 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 5.37 Comm | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001651 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 27354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27354 -330.55086 -330.55086 116.17384 -104.67627 244.21941 208.97837 -330.55086 0 27369 -330.55145 -330.55145 -3.0764563 6.4079555 15.696039 -31.333363 -330.55145 0 Loop time of 0.0384018 on 1 procs for 15 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.550860318 -330.55144996 -330.55144996 Force two-norm initial, final = 0.425369 0.0556089 Force max component initial, final = 0.302471 0.038805 Final line search alpha, max atom move = 3.93217e-06 1.52588e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026471 | 0.026471 | 0.026471 | 0.0 | 68.93 Neigh | 0.0077751 | 0.0077751 | 0.0077751 | 0.0 | 20.25 Comm | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002746 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27369 -330.52328 -330.52328 169.66081 -60.188617 259.47059 309.70046 -330.52328 0 27379 -330.5243 -330.5243 3.8724083 -13.663438 28.933661 -3.6529973 -330.5243 0 Loop time of 0.0279639 on 1 procs for 10 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.523276057 -330.524299471 -330.524299471 Force two-norm initial, final = 0.522175 0.0661188 Force max component initial, final = 0.383615 0.0358398 Final line search alpha, max atom move = 2.12875e-06 7.62939e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020411 | 0.020411 | 0.020411 | 0.0 | 72.99 Neigh | 0.0047019 | 0.0047019 | 0.0047019 | 0.0 | 16.81 Comm | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.10 Other | | 0.001851 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 27379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27379 -330.49109 -330.49109 207.76538 -59.192458 266.31081 416.17779 -330.49109 0 27393 -330.49303 -330.49303 99.792436 48.434082 160.1489 90.794323 -330.49303 0 Loop time of 0.0648692 on 1 procs for 14 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.49109089 -330.49302855 -330.49302855 Force two-norm initial, final = 0.630638 0.241116 Force max component initial, final = 0.515589 0.198419 Final line search alpha, max atom move = 1.34759e-07 2.67386e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053229 | 0.053229 | 0.053229 | 0.0 | 82.06 Neigh | 0.0075872 | 0.0075872 | 0.0075872 | 0.0 | 11.70 Comm | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 2.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.002597 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 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 : 27393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27393 -330.45931 -330.45931 298.18757 -3.4087653 374.44236 523.52911 -330.45931 0 27400 -330.46115 -330.46115 -119.85216 -128.63758 -82.117129 -148.80177 -330.46115 0 27408 -330.46169 -330.46169 75.361519 117.31803 37.498958 71.267566 -330.46169 0 Loop time of 0.085258 on 1 procs for 15 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.459312593 -330.461691795 -330.461691795 Force two-norm initial, final = 0.815568 0.18816 Force max component initial, final = 0.648654 0.145434 Final line search alpha, max atom move = 2.62298e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042628 | 0.042628 | 0.042628 | 0.0 | 50.00 Neigh | 0.018038 | 0.018038 | 0.018038 | 0.0 | 21.16 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 25.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.04 Other | | 0.002692 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 27408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27408 -330.43192 -330.43192 245.53944 59.387266 213.83183 463.39923 -330.43192 0 27437 -330.43505 -330.43505 23.083054 27.583434 17.446309 24.21942 -330.43505 0 Loop time of 0.0913351 on 1 procs for 29 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431922764 -330.435054319 -330.435054319 Force two-norm initial, final = 0.657825 0.0543682 Force max component initial, final = 0.574282 0.0341933 Final line search alpha, max atom move = 3.052e-06 1.04358e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075917 | 0.075917 | 0.075917 | 0.0 | 83.12 Neigh | 0.010705 | 0.010705 | 0.010705 | 0.0 | 11.72 Comm | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.003026 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27437 -330.41325 -330.41325 154.02021 -19.985634 145.477 336.56926 -330.41325 0 27471 -330.41404 -330.41404 50.761875 43.336828 39.777977 69.170821 -330.41404 0 Loop time of 0.095886 on 1 procs for 34 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.413247371 -330.414037088 -330.414037088 Force two-norm initial, final = 0.464199 0.118294 Force max component initial, final = 0.4172 0.085734 Final line search alpha, max atom move = 0.01458 0.00125 Iterations, force evaluations = 34 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065064 | 0.065064 | 0.065064 | 0.0 | 67.86 Neigh | 0.022033 | 0.022033 | 0.022033 | 0.0 | 22.98 Comm | 0.0032301 | 0.0032301 | 0.0032301 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.07 Other | | 0.005488 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 27471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27471 -330.40092 -330.40092 141.94707 14.995322 119.50139 291.34449 -330.40092 0 27500 -330.40196 -330.40196 -32.006076 -105.59567 16.207215 -6.6297729 -330.40196 0 27510 -330.40227 -330.40227 11.379843 18.464921 -14.510561 30.18517 -330.40227 0 Loop time of 0.0658102 on 1 procs for 39 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.400921339 -330.402268013 -330.402268013 Force two-norm initial, final = 0.399234 0.0544121 Force max component initial, final = 0.361181 0.0374199 Final line search alpha, max atom move = 2.45451e-06 9.18472e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043768 | 0.043768 | 0.043768 | 0.0 | 66.51 Neigh | 0.015298 | 0.015298 | 0.015298 | 0.0 | 23.25 Comm | 0.0023377 | 0.0023377 | 0.0023377 | 0.0 | 3.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.09 Other | | 0.004331 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27510 -330.39947 -330.39947 60.203601 20.254893 13.560968 146.79494 -330.39947 0 27511 -330.39947 -330.39947 60.203601 20.254893 13.560968 146.79494 -330.39947 0 Loop time of 0.0136299 on 1 procs for 1 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.39946807 -330.39946807 -330.39946807 Force two-norm initial, final = 0.185582 0.185582 Force max component initial, final = 0.182008 0.182008 Final line search alpha, max atom move = 2.0959e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011474 | 0.011474 | 0.011474 | 0.0 | 84.19 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 5.08 Comm | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.09 Other | | 0.001055 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27511 -330.40626 -330.40626 69.330072 50.891476 -8.1020305 165.20077 -330.40626 0 27512 -330.40626 -330.40626 69.330072 50.891476 -8.1020305 165.20077 -330.40626 0 Loop time of 0.0143919 on 1 procs for 1 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.40625747 -330.40625747 -330.40625747 Force two-norm initial, final = 0.216298 0.216298 Force max component initial, final = 0.204829 0.204829 Final line search alpha, max atom move = 1.86238e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012171 | 0.012171 | 0.012171 | 0.0 | 84.57 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 4.92 Comm | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.13 Other | | 0.001057 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3680 ave 3680 max 3680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27512 -330.42173 -330.42173 37.38608 103.41442 -77.439992 86.18381 -330.42173 0 27520 -330.42192 -330.42192 93.811146 156.15706 71.447472 53.828906 -330.42192 0 Loop time of 0.0264511 on 1 procs for 8 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.421729633 -330.421922423 -330.421922423 Force two-norm initial, final = 0.202453 0.223787 Force max component initial, final = 0.128221 0.193607 Final line search alpha, max atom move = 1.97033e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021502 | 0.021502 | 0.021502 | 0.0 | 81.29 Neigh | 0.0017664 | 0.0017664 | 0.0017664 | 0.0 | 6.68 Comm | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002285 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27520 -330.44418 -330.44418 19.393529 215.95646 -41.58828 -116.1876 -330.44418 0 27528 -330.44464 -330.44464 12.58404 39.247803 -19.297504 17.801822 -330.44464 0 Loop time of 0.0213232 on 1 procs for 8 steps with 116 atoms 112.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.444176772 -330.444643501 -330.444643501 Force two-norm initial, final = 0.319347 0.0653613 Force max component initial, final = 0.267744 0.0486511 Final line search alpha, max atom move = 1.7148e-06 8.34271e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017583 | 0.017583 | 0.017583 | 0.0 | 82.46 Neigh | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 6.80 Comm | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.001601 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 27528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27528 -330.47122 -330.47122 -101.13884 92.783845 -170.44718 -225.75318 -330.47122 0 27540 -330.47195 -330.47195 21.067902 10.740553 3.6437879 48.819364 -330.47195 0 Loop time of 0.0322578 on 1 procs for 12 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.47122332 -330.471953607 -330.471953607 Force two-norm initial, final = 0.381362 0.0730636 Force max component initial, final = 0.279889 0.0605303 Final line search alpha, max atom move = 1.26043e-06 7.62939e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023859 | 0.023859 | 0.023859 | 0.0 | 73.96 Neigh | 0.0048382 | 0.0048382 | 0.0048382 | 0.0 | 15.00 Comm | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002435 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27540 -330.49972 -330.49972 -121.17934 49.622051 -175.51949 -237.64059 -330.49972 0 27556 -330.50114 -330.50114 46.331484 20.403677 110.91489 7.6758808 -330.50114 0 Loop time of 0.0361001 on 1 procs for 16 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.499722177 -330.501139016 -330.501139016 Force two-norm initial, final = 0.39118 0.153443 Force max component initial, final = 0.29459 0.1375 Final line search alpha, max atom move = 2.77432e-07 3.8147e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026317 | 0.026317 | 0.026317 | 0.0 | 72.90 Neigh | 0.0060117 | 0.0060117 | 0.0060117 | 0.0 | 16.65 Comm | 0.00123 | 0.00123 | 0.00123 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002509 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27556 -330.52822 -330.52822 -106.62817 54.968248 -90.483855 -284.3689 -330.52822 0 27563 -330.52879 -330.52879 242.25942 242.80511 141.10637 342.86679 -330.52879 0 Loop time of 0.0273871 on 1 procs for 7 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.528223839 -330.528791489 -330.528791489 Force two-norm initial, final = 0.38403 0.551218 Force max component initial, final = 0.352457 0.424989 Final line search alpha, max atom move = 2.2235e-08 9.44964e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02054 | 0.02054 | 0.02054 | 0.0 | 75.00 Neigh | 0.0039344 | 0.0039344 | 0.0039344 | 0.0 | 14.37 Comm | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.00197 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27563 -330.55025 -330.55025 115.29521 296.12596 -58.309103 108.06876 -330.55025 0 27588 -330.55212 -330.55212 3.6244352 -4.6646009 1.9399961 13.59791 -330.55212 0 Loop time of 0.0475152 on 1 procs for 25 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.550252456 -330.55211693 -330.55211693 Force two-norm initial, final = 0.411917 0.0383913 Force max component initial, final = 0.366905 0.016849 Final line search alpha, max atom move = 4.5281e-06 7.62939e-08 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034584 | 0.034584 | 0.034584 | 0.0 | 72.78 Neigh | 0.0077062 | 0.0077062 | 0.0077062 | 0.0 | 16.22 Comm | 0.00161 | 0.00161 | 0.00161 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.12 Other | | 0.003559 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 27588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27588 -330.56459 -330.56459 -59.892232 115.44748 -185.82991 -109.29427 -330.56459 0 27591 -330.56464 -330.56464 -27.095531 -27.893461 -35.077339 -18.315792 -330.56464 0 Loop time of 0.014293 on 1 procs for 3 steps with 116 atoms 111.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.564593924 -330.564639187 -330.564639187 Force two-norm initial, final = 0.306807 0.0765072 Force max component initial, final = 0.23027 0.0434726 Final line search alpha, max atom move = 2.43963e-06 1.06057e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012843 | 0.012843 | 0.012843 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.05 Other | | 0.001077 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 27591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27591 -330.56188 -330.56188 3.6339224 172.65301 -187.38108 25.629839 -330.56188 0 27594 -330.56191 -330.56191 26.165327 27.70244 24.488669 26.304873 -330.56191 0 Loop time of 0.018276 on 1 procs for 3 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.561878978 -330.561912449 -330.561912449 Force two-norm initial, final = 0.319483 0.0673351 Force max component initial, final = 0.232185 0.0343176 Final line search alpha, max atom move = 2.09e-06 7.17238e-08 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015525 | 0.015525 | 0.015525 | 0.0 | 84.95 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 3.70 Comm | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001529 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27594 -330.539 -330.539 153.86495 287.71482 -90.127961 264.00799 -330.539 0 27600 -330.53929 -330.53929 -184.21701 -275.60984 -215.17584 -61.86536 -330.53929 0 27611 -330.53939 -330.53939 1.2109624 0.023095543 0.0023734036 3.6074182 -330.53939 0 Loop time of 0.042053 on 1 procs for 17 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.53900226 -330.539391558 -330.539391558 Force two-norm initial, final = 0.502453 0.0179115 Force max component initial, final = 0.356501 0.00446985 Final line search alpha, max atom move = 3.05176e-05 1.36409e-07 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028161 | 0.028161 | 0.028161 | 0.0 | 66.96 Neigh | 0.0093801 | 0.0093801 | 0.0093801 | 0.0 | 22.31 Comm | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 3.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.002913 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27611 -330.49333 -330.49333 205.91432 260.43271 -79.690804 437.00106 -330.49333 0 27652 -330.49535 -330.49535 4.1344911 4.1633427 3.7152132 4.5249175 -330.49535 0 Loop time of 0.0875371 on 1 procs for 41 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.493333048 -330.495352419 -330.495352419 Force two-norm initial, final = 0.659802 0.0109828 Force max component initial, final = 0.541559 0.00560714 Final line search alpha, max atom move = 6.10352e-05 3.42233e-07 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041571 | 0.041571 | 0.041571 | 0.0 | 47.49 Neigh | 0.019382 | 0.019382 | 0.019382 | 0.0 | 22.14 Comm | 0.0027087 | 0.0027087 | 0.0027087 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.05 Other | | 0.02383 | | | 27.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 47 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 : 27652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27652 -330.42817 -330.42817 254.89205 205.67704 -44.981824 603.98093 -330.42817 0 27672 -330.43161 -330.43161 2.7959183 0.54338792 -28.497583 36.34195 -330.43161 0 Loop time of 0.100859 on 1 procs for 20 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.428169923 -330.431614469 -330.431614469 Force two-norm initial, final = 0.822077 0.0636059 Force max component initial, final = 0.748639 0.0450413 Final line search alpha, max atom move = 1.69387e-06 7.62939e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069852 | 0.069852 | 0.069852 | 0.0 | 69.26 Neigh | 0.025564 | 0.025564 | 0.025564 | 0.0 | 25.35 Comm | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.06 Other | | 0.003337 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 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 : 27672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27672 -330.34722 -330.34722 277.98753 116.43783 -50.428027 767.9528 -330.34722 0 27681 -330.3514 -330.3514 57.591359 61.451048 72.827122 38.495905 -330.3514 0 Loop time of 0.0626531 on 1 procs for 9 steps with 116 atoms 31.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.347224443 -330.351397112 -330.351397112 Force two-norm initial, final = 1.00204 0.152562 Force max component initial, final = 0.952119 0.0903313 Final line search alpha, max atom move = 3.39605e-07 3.06769e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032422 | 0.032422 | 0.032422 | 0.0 | 51.75 Neigh | 0.0039327 | 0.0039327 | 0.0039327 | 0.0 | 6.28 Comm | 0.024729 | 0.024729 | 0.024729 | 0.0 | 39.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.04 Other | | 0.001547 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 11 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 : 27681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27681 -330.25343 -330.25343 342.02552 87.279002 71.082437 867.71512 -330.25343 0 27700 -330.26289 -330.26289 11.841077 32.834949 20.402007 -17.713726 -330.26289 0 27737 -330.265 -330.265 23.039576 12.796483 40.696839 15.625405 -330.265 0 Loop time of 0.190561 on 1 procs for 56 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.253434597 -330.265003521 -330.265003521 Force two-norm initial, final = 1.12971 0.0662251 Force max component initial, final = 1.07605 0.0504839 Final line search alpha, max atom move = 1.51125e-06 7.62939e-08 Iterations, force evaluations = 56 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092925 | 0.092925 | 0.092925 | 0.0 | 48.76 Neigh | 0.087029 | 0.087029 | 0.087029 | 0.0 | 45.67 Comm | 0.0036767 | 0.0036767 | 0.0036767 | 0.0 | 1.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.05 Other | | 0.006817 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 54 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 : 27737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27737 -330.16512 -330.16512 300.21499 -32.668648 59.74972 873.5639 -330.16512 0 27776 -330.17326 -330.17326 20.560606 48.218133 -19.514184 32.97787 -330.17326 0 Loop time of 0.137828 on 1 procs for 39 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.165122346 -330.173260234 -330.173260234 Force two-norm initial, final = 1.12682 0.0919103 Force max component initial, final = 1.08366 0.0598524 Final line search alpha, max atom move = 1.3472e-06 8.06334e-08 Iterations, force evaluations = 39 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0934 | 0.0934 | 0.0934 | 0.0 | 67.77 Neigh | 0.020901 | 0.020901 | 0.020901 | 0.0 | 15.16 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 13.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.04 Other | | 0.004754 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 41 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 : 27776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27776 -330.07374 -330.07374 292.97884 -37.665832 12.575054 904.0273 -330.07374 0 27800 -330.08217 -330.08217 -3.9292144 106.71036 -56.634755 -61.863246 -330.08217 0 27802 -330.0822 -330.0822 31.561434 6.7215457 31.133409 56.829348 -330.0822 0 Loop time of 0.096473 on 1 procs for 26 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.073740981 -330.082197424 -330.082197424 Force two-norm initial, final = 1.16962 0.114414 Force max component initial, final = 1.12179 0.0705012 Final line search alpha, max atom move = 6.68362e-07 4.71203e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048461 | 0.048461 | 0.048461 | 0.0 | 50.23 Neigh | 0.033456 | 0.033456 | 0.033456 | 0.0 | 34.68 Comm | 0.0021372 | 0.0021372 | 0.0021372 | 0.0 | 2.22 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.05 Other | | 0.01235 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 28 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 : 27802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27802 -329.99006 -329.99006 300.13644 -71.832823 69.953471 902.28866 -329.99006 0 27876 -330.00499 -330.00499 32.43678 57.264959 66.137027 -26.091646 -330.00499 0 Loop time of 0.105366 on 1 procs for 74 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.990062411 -330.004992333 -330.004992333 Force two-norm initial, final = 1.15741 0.125447 Force max component initial, final = 1.11999 0.0821197 Final line search alpha, max atom move = 6.52601e-07 5.35914e-08 Iterations, force evaluations = 74 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069324 | 0.069324 | 0.069324 | 0.0 | 65.79 Neigh | 0.025266 | 0.025266 | 0.025266 | 0.0 | 23.98 Comm | 0.0039361 | 0.0039361 | 0.0039361 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.09 Other | | 0.006749 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 27876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27876 -329.99911 -329.99911 53.348206 64.406923 62.855758 32.781938 -329.99911 0 27877 -329.99911 -329.99911 53.348206 64.406923 62.855758 32.781938 -329.99911 0 Loop time of 0.0172062 on 1 procs for 1 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.999107333 -329.999107333 -329.999107333 Force two-norm initial, final = 0.133733 0.133733 Force max component initial, final = 0.0799742 0.0799742 Final line search alpha, max atom move = 4.76991e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015263 | 0.015263 | 0.015263 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001475 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27877 -329.92197 -329.92197 322.11751 35.879948 101.36729 829.10529 -329.92197 0 27900 -329.92791 -329.92791 114.92003 233.67134 162.65541 -51.56665 -329.92791 0 27904 -329.92796 -329.92796 36.214374 40.526376 39.452296 28.664449 -329.92796 0 Loop time of 0.0603111 on 1 procs for 27 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.921970044 -329.92795868 -329.92795868 Force two-norm initial, final = 1.07899 0.0935861 Force max component initial, final = 1.0295 0.0503479 Final line search alpha, max atom move = 6.78452e-07 3.41586e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038793 | 0.038793 | 0.038793 | 0.0 | 64.32 Neigh | 0.015172 | 0.015172 | 0.015172 | 0.0 | 25.16 Comm | 0.0022488 | 0.0022488 | 0.0022488 | 0.0 | 3.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.004029 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 34 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 : 27904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27904 -329.8653 -329.8653 285.71355 40.276577 74.254752 742.60933 -329.8653 0 27974 -329.8733 -329.8733 4.1677983 -8.5965521 7.0293245 14.070623 -329.8733 0 Loop time of 0.113847 on 1 procs for 70 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.865298314 -329.873296913 -329.873296913 Force two-norm initial, final = 0.962489 0.0321303 Force max component initial, final = 0.922445 0.0174774 Final line search alpha, max atom move = 5.96123e-06 1.04187e-07 Iterations, force evaluations = 70 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07313 | 0.07313 | 0.07313 | 0.0 | 64.24 Neigh | 0.028997 | 0.028997 | 0.028997 | 0.0 | 25.47 Comm | 0.0041568 | 0.0041568 | 0.0041568 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.08 Other | | 0.007471 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 68 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 : 27974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27974 -329.82815 -329.82815 204.35457 -10.833916 33.480203 590.41741 -329.82815 0 27989 -329.83038 -329.83038 32.180112 11.194237 6.8999073 78.446193 -329.83038 0 Loop time of 0.0475731 on 1 procs for 15 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.828147506 -329.830382427 -329.830382427 Force two-norm initial, final = 0.756088 0.105338 Force max component initial, final = 0.73368 0.0974682 Final line search alpha, max atom move = 7.82757e-07 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030716 | 0.030716 | 0.030716 | 0.0 | 64.57 Neigh | 0.01187 | 0.01187 | 0.01187 | 0.0 | 24.95 Comm | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.10 Other | | 0.003219 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 22 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 : 27989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27989 -329.79692 -329.79692 179.06631 -12.111067 22.627739 526.68225 -329.79692 0 28000 -329.79875 -329.79875 -372.5807 -422.02422 -351.12846 -344.58942 -329.79875 0 28043 -329.80064 -329.80064 9.283605 12.445208 17.867774 -2.4621668 -329.80064 0 Loop time of 0.113684 on 1 procs for 54 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.796916285 -329.800644299 -329.800644299 Force two-norm initial, final = 0.674616 0.0392239 Force max component initial, final = 0.654631 0.0222144 Final line search alpha, max atom move = 5.62339e-06 1.2492e-07 Iterations, force evaluations = 54 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077567 | 0.077567 | 0.077567 | 0.0 | 68.23 Neigh | 0.025548 | 0.025548 | 0.025548 | 0.0 | 22.47 Comm | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 3.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.07 Other | | 0.006756 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 55 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28043 -329.77914 -329.77914 96.997764 -26.309048 22.501382 294.80096 -329.77914 0 28057 -329.77971 -329.77971 38.569603 58.049694 31.001107 26.658009 -329.77971 0 Loop time of 0.0593259 on 1 procs for 14 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.779140138 -329.779714408 -329.779714408 Force two-norm initial, final = 0.377968 0.0922284 Force max component initial, final = 0.366507 0.0721838 Final line search alpha, max atom move = 1.16031e-06 8.37556e-08 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035016 | 0.035016 | 0.035016 | 0.0 | 59.02 Neigh | 0.020279 | 0.020279 | 0.020279 | 0.0 | 34.18 Comm | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.06 Other | | 0.002678 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 18 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 : 28057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28057 -329.76633 -329.76633 85.567326 20.006779 28.979115 207.71609 -329.76633 0 28078 -329.76692 -329.76692 25.535177 4.4849985 40.589976 31.530556 -329.76692 0 Loop time of 0.104203 on 1 procs for 21 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.766332413 -329.766922506 -329.766922506 Force two-norm initial, final = 0.271488 0.0705443 Force max component initial, final = 0.258262 0.0504729 Final line search alpha, max atom move = 1.51158e-06 7.62939e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057649 | 0.057649 | 0.057649 | 0.0 | 55.32 Neigh | 0.041164 | 0.041164 | 0.041164 | 0.0 | 39.50 Comm | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.04 Other | | 0.003387 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 28 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 : 28078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28078 -329.76098 -329.76098 42.830899 -16.655711 36.316362 108.83205 -329.76098 0 28100 -329.76133 -329.76133 -23.410257 -134.79689 41.785609 22.780515 -329.76133 0 28110 -329.76152 -329.76152 57.507666 51.442808 54.616002 66.464187 -329.76152 0 Loop time of 0.128816 on 1 procs for 32 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.760979057 -329.761522035 -329.761522035 Force two-norm initial, final = 0.147484 0.148438 Force max component initial, final = 0.135327 0.0826391 Final line search alpha, max atom move = 2.84978e-07 2.35504e-08 Iterations, force evaluations = 32 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10694 | 0.10694 | 0.10694 | 0.0 | 83.02 Neigh | 0.014976 | 0.014976 | 0.014976 | 0.0 | 11.63 Comm | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 1.66 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.04 Other | | 0.004685 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 28110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28110 -329.76233 -329.76233 55.232039 57.987437 51.717082 55.991598 -329.76233 0 28111 -329.76233 -329.76233 55.232039 57.987437 51.717082 55.991598 -329.76233 0 Loop time of 0.0351219 on 1 procs for 1 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.762326621 -329.762326621 -329.762326621 Force two-norm initial, final = 0.142953 0.142953 Force max component initial, final = 0.0721031 0.0721031 Final line search alpha, max atom move = 5.29062e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032935 | 0.032935 | 0.032935 | 0.0 | 93.77 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 2.05 Comm | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Other | | 0.001052 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28111 -329.76981 -329.76981 32.610739 90.456128 49.806364 -42.430275 -329.76981 0 28136 -329.7702 -329.7702 17.654223 30.281037 17.720633 4.9609985 -329.7702 0 Loop time of 0.113427 on 1 procs for 25 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.769811475 -329.770198473 -329.770198473 Force two-norm initial, final = 0.155126 0.0480318 Force max component initial, final = 0.112475 0.0376505 Final line search alpha, max atom move = 4.05274e-06 1.52588e-07 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074636 | 0.074636 | 0.074636 | 0.0 | 65.80 Neigh | 0.032594 | 0.032594 | 0.032594 | 0.0 | 28.74 Comm | 0.0023103 | 0.0023103 | 0.0023103 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.05 Other | | 0.003835 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 34 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 : 28136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28136 -329.7843 -329.7843 -32.56806 75.874248 13.341719 -186.92015 -329.7843 0 28164 -329.78469 -329.78469 16.002068 35.271248 -12.804941 25.539897 -329.78469 0 Loop time of 0.114437 on 1 procs for 28 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.784302854 -329.784693793 -329.784693793 Force two-norm initial, final = 0.257238 0.0589075 Force max component initial, final = 0.232425 0.0438522 Final line search alpha, max atom move = 2.07371e-06 9.09365e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070371 | 0.070371 | 0.070371 | 0.0 | 61.49 Neigh | 0.033999 | 0.033999 | 0.033999 | 0.0 | 29.71 Comm | 0.0059266 | 0.0059266 | 0.0059266 | 0.0 | 5.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.05 Other | | 0.004081 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28164 -329.80614 -329.80614 -74.358863 75.844614 -24.195487 -274.72572 -329.80614 0 28190 -329.80699 -329.80699 9.134894 -3.6488357 7.2942954 23.759222 -329.80699 0 Loop time of 0.11015 on 1 procs for 26 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.806135417 -329.806987238 -329.806987238 Force two-norm initial, final = 0.369345 0.0422821 Force max component initial, final = 0.341582 0.0295434 Final line search alpha, max atom move = 5.50527e-06 1.62645e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062697 | 0.062697 | 0.062697 | 0.0 | 56.92 Neigh | 0.022067 | 0.022067 | 0.022067 | 0.0 | 20.03 Comm | 0.0017555 | 0.0017555 | 0.0017555 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Other | | 0.02359 | | | 21.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28190 -329.83741 -329.83741 -131.84294 16.686657 -14.188482 -398.027 -329.83741 0 28200 -329.83836 -329.83836 47.524064 11.72583 25.658643 105.18772 -329.83836 0 28208 -329.83862 -329.83862 30.240897 26.201472 20.008143 44.513076 -329.83862 0 Loop time of 0.0892129 on 1 procs for 18 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.837412563 -329.838617514 -329.838617514 Force two-norm initial, final = 0.509279 0.0809608 Force max component initial, final = 0.494821 0.055343 Final line search alpha, max atom move = 9.85122e-07 5.45197e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059296 | 0.059296 | 0.059296 | 0.0 | 66.47 Neigh | 0.02577 | 0.02577 | 0.02577 | 0.0 | 28.89 Comm | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 1.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.002576 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28208 -329.87884 -329.87884 -160.66224 19.832779 -11.46501 -490.35449 -329.87884 0 28241 -329.88227 -329.88227 23.555397 19.64672 37.331336 13.688135 -329.88227 0 Loop time of 0.151066 on 1 procs for 33 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.878840088 -329.882267653 -329.882267653 Force two-norm initial, final = 0.6278 0.0655999 Force max component initial, final = 0.609463 0.0463864 Final line search alpha, max atom move = 1.92384e-06 8.924e-08 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10728 | 0.10728 | 0.10728 | 0.0 | 71.02 Neigh | 0.024115 | 0.024115 | 0.024115 | 0.0 | 15.96 Comm | 0.0029268 | 0.0029268 | 0.0029268 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.04 Other | | 0.01669 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 50 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 : 28241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28241 -329.934 -329.934 -207.06435 1.4688995 -1.7749083 -620.88704 -329.934 0 28275 -329.93924 -329.93924 5.7757972 17.972175 -23.139888 22.495105 -329.93924 0 Loop time of 0.139956 on 1 procs for 34 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.933999274 -329.939237167 -329.939237167 Force two-norm initial, final = 0.797774 0.0615901 Force max component initial, final = 0.771487 0.0287407 Final line search alpha, max atom move = 2.72813e-06 7.84081e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11731 | 0.11731 | 0.11731 | 0.0 | 83.82 Neigh | 0.015623 | 0.015623 | 0.015623 | 0.0 | 11.16 Comm | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.04 Other | | 0.004519 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 28275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28275 -330.00358 -330.00358 -244.4617 23.157262 -66.098542 -690.44383 -330.00358 0 28300 -330.00875 -330.00875 45.525007 51.384344 70.025257 15.165419 -330.00875 0 28323 -330.01016 -330.01016 27.232684 32.256938 30.371152 19.069963 -330.01016 0 Loop time of 0.155333 on 1 procs for 48 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.003576883 -330.010158707 -330.010158707 Force two-norm initial, final = 0.891129 0.0695548 Force max component initial, final = 0.857618 0.0400442 Final line search alpha, max atom move = 1.34868e-06 5.40069e-08 Iterations, force evaluations = 48 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11144 | 0.11144 | 0.11144 | 0.0 | 71.74 Neigh | 0.034773 | 0.034773 | 0.034773 | 0.0 | 22.39 Comm | 0.0032749 | 0.0032749 | 0.0032749 | 0.0 | 2.11 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.05 Other | | 0.005749 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28323 -330.08378 -330.08378 -226.37879 71.605508 -13.04338 -737.69851 -330.08378 0 28353 -330.09054 -330.09054 49.04134 60.070328 24.757254 62.296439 -330.09054 0 Loop time of 0.133888 on 1 procs for 30 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.083782512 -330.090544108 -330.090544108 Force two-norm initial, final = 0.95448 0.118755 Force max component initial, final = 0.915954 0.0773686 Final line search alpha, max atom move = 6.07377e-07 4.69919e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097154 | 0.097154 | 0.097154 | 0.0 | 72.56 Neigh | 0.014508 | 0.014508 | 0.014508 | 0.0 | 10.84 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 13.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.05 Other | | 0.004227 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28353 -330.16908 -330.16908 -210.01484 101.62698 -15.114435 -716.55705 -330.16908 0 28371 -330.17574 -330.17574 59.995125 63.525449 54.489372 61.970555 -330.17574 0 Loop time of 0.0938458 on 1 procs for 18 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.169084027 -330.175735433 -330.175735433 Force two-norm initial, final = 0.933665 0.156448 Force max component initial, final = 0.889355 0.078792 Final line search alpha, max atom move = 3.06082e-07 2.41168e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068089 | 0.068089 | 0.068089 | 0.0 | 72.55 Neigh | 0.020993 | 0.020993 | 0.020993 | 0.0 | 22.37 Comm | 0.0015514 | 0.0015514 | 0.0015514 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.04 Other | | 0.003179 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28371 -330.25515 -330.25515 -211.62085 63.402912 23.540576 -721.80605 -330.25515 0 28394 -330.26491 -330.26491 75.293711 114.6393 56.344073 54.897763 -330.26491 0 Loop time of 0.095675 on 1 procs for 23 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.255147451 -330.264907195 -330.264907195 Force two-norm initial, final = 0.934566 0.200185 Force max component initial, final = 0.895539 0.142143 Final line search alpha, max atom move = 2.6837e-07 3.8147e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063084 | 0.063084 | 0.063084 | 0.0 | 65.94 Neigh | 0.027307 | 0.027307 | 0.027307 | 0.0 | 28.54 Comm | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.05 Other | | 0.003373 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28394 -330.34205 -330.34205 -209.99355 44.137539 42.006442 -716.12464 -330.34205 0 28400 -330.34659 -330.34659 321.36738 312.97081 643.85883 7.2725029 -330.34659 0 28467 -330.35921 -330.35921 18.913167 59.119136 -14.837917 12.458282 -330.35921 0 Loop time of 0.247017 on 1 procs for 73 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.34205299 -330.359209381 -330.359209381 Force two-norm initial, final = 0.924567 0.0895826 Force max component initial, final = 0.888148 0.0732739 Final line search alpha, max atom move = 1.04122e-06 7.62939e-08 Iterations, force evaluations = 73 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12535 | 0.12535 | 0.12535 | 0.0 | 50.74 Neigh | 0.095491 | 0.095491 | 0.095491 | 0.0 | 38.66 Comm | 0.0047929 | 0.0047929 | 0.0047929 | 0.0 | 1.94 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.04 Other | | 0.02127 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 28467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28467 -330.43192 -330.43192 -277.42466 -99.316193 -3.6303195 -729.32746 -330.43192 0 28500 -330.43966 -330.43966 -148.19554 -13.428454 -266.06949 -165.08868 -330.43966 0 28515 -330.44107 -330.44107 9.0948734 -33.422308 40.71733 19.989598 -330.44107 0 Loop time of 0.175975 on 1 procs for 48 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431921411 -330.441065793 -330.441065793 Force two-norm initial, final = 0.94262 0.0807746 Force max component initial, final = 0.904204 0.0504606 Final line search alpha, max atom move = 1.54473e-06 7.79479e-08 Iterations, force evaluations = 48 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15112 | 0.15112 | 0.15112 | 0.0 | 85.88 Neigh | 0.015751 | 0.015751 | 0.015751 | 0.0 | 8.95 Comm | 0.0028625 | 0.0028625 | 0.0028625 | 0.0 | 1.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.04 Other | | 0.006149 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28515 -330.50198 -330.50198 -273.4778 -277.53645 84.75131 -627.64827 -330.50198 0 28534 -330.50569 -330.50569 46.698674 -9.8695898 55.164626 94.800985 -330.50569 0 Loop time of 0.088197 on 1 procs for 19 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.501975067 -330.505692139 -330.505692139 Force two-norm initial, final = 0.886192 0.15198 Force max component initial, final = 0.777872 0.117516 Final line search alpha, max atom move = 3.24611e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074778 | 0.074778 | 0.074778 | 0.0 | 84.78 Neigh | 0.0088804 | 0.0088804 | 0.0088804 | 0.0 | 10.07 Comm | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.05 Other | | 0.002966 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 28534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28534 -330.54809 -330.54809 -184.90062 -306.42004 136.75702 -385.03884 -330.54809 0 28558 -330.55239 -330.55239 27.569737 27.904138 21.815872 32.989201 -330.55239 0 Loop time of 0.111042 on 1 procs for 24 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.548089092 -330.552394436 -330.552394436 Force two-norm initial, final = 0.650415 0.0886282 Force max component initial, final = 0.477034 0.0408745 Final line search alpha, max atom move = 9.11391e-07 3.72527e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082849 | 0.082849 | 0.082849 | 0.0 | 74.61 Neigh | 0.022289 | 0.022289 | 0.022289 | 0.0 | 20.07 Comm | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.05 Other | | 0.004001 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 28558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28558 -330.57504 -330.57504 -115.38115 -265.21373 158.29661 -239.22632 -330.57504 0 28600 -330.5801 -330.5801 -54.400441 39.148899 -5.052037 -197.29818 -330.5801 0 28615 -330.58114 -330.58114 22.012997 33.432985 6.938614 25.667392 -330.58114 0 Loop time of 0.17744 on 1 procs for 57 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.575039624 -330.581143026 -330.581143026 Force two-norm initial, final = 0.490387 0.0666254 Force max component initial, final = 0.328503 0.0414159 Final line search alpha, max atom move = 1.6192e-06 6.70604e-08 Iterations, force evaluations = 57 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10351 | 0.10351 | 0.10351 | 0.0 | 58.34 Neigh | 0.064403 | 0.064403 | 0.064403 | 0.0 | 36.30 Comm | 0.0033321 | 0.0033321 | 0.0033321 | 0.0 | 1.88 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.04 Other | | 0.006108 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28615 -330.58335 -330.58335 0.11842211 -194.35615 204.84239 -10.130978 -330.58335 0 28621 -330.58354 -330.58354 24.653737 41.15128 47.365204 -14.555272 -330.58354 0 Loop time of 0.057797 on 1 procs for 6 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.583353297 -330.583536612 -330.583536612 Force two-norm initial, final = 0.352119 0.0839781 Force max component initial, final = 0.253685 0.0586425 Final line search alpha, max atom move = 1.37657e-06 8.07257e-08 Iterations, force evaluations = 6 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035056 | 0.035056 | 0.035056 | 0.0 | 60.65 Neigh | 0.019727 | 0.019727 | 0.019727 | 0.0 | 34.13 Comm | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.002081 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28621 -330.56838 -330.56838 122.82675 -88.111388 288.92523 167.66641 -330.56838 0 28622 -330.56838 -330.56838 122.82675 -88.111388 288.92523 167.66641 -330.56838 0 Loop time of 0.033448 on 1 procs for 1 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.56837545 -330.56837545 -330.56837545 Force two-norm initial, final = 0.432269 0.432269 Force max component initial, final = 0.357807 0.357807 Final line search alpha, max atom move = 5.33066e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031348 | 0.031348 | 0.031348 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.07 Other | | 0.001597 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28622 -330.54069 -330.54069 305.18329 -153.86458 557.15674 512.25771 -330.54069 0 28631 -330.5425 -330.5425 21.629797 -51.901142 59.53012 57.260414 -330.5425 0 Loop time of 0.0562122 on 1 procs for 9 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.540685576 -330.542499365 -330.542499365 Force two-norm initial, final = 0.971247 0.137415 Force max component initial, final = 0.689987 0.0737142 Final line search alpha, max atom move = 4.09619e-07 3.01947e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049498 | 0.049498 | 0.049498 | 0.0 | 88.05 Neigh | 0.0036752 | 0.0036752 | 0.0036752 | 0.0 | 6.54 Comm | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.05 Other | | 0.00209 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 10 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 : 28631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28631 -330.50982 -330.50982 232.11656 -96.774964 314.98338 478.14127 -330.50982 0 28657 -330.51228 -330.51228 55.155183 78.688002 -7.6315019 94.40905 -330.51228 0 Loop time of 0.102915 on 1 procs for 26 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.509823531 -330.512275544 -330.512275544 Force two-norm initial, final = 0.730758 0.155856 Force max component initial, final = 0.592296 0.116938 Final line search alpha, max atom move = 2.98453e-07 3.49003e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085348 | 0.085348 | 0.085348 | 0.0 | 82.93 Neigh | 0.012259 | 0.012259 | 0.012259 | 0.0 | 11.91 Comm | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.04 Other | | 0.003399 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28657 -330.47926 -330.47926 257.28203 26.010845 219.42609 526.40917 -330.47926 0 28699 -330.48187 -330.48187 15.141315 19.859105 15.433966 10.130873 -330.48187 0 Loop time of 0.14305 on 1 procs for 42 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.479261638 -330.481874896 -330.481874896 Force two-norm initial, final = 0.722961 0.0447314 Force max component initial, final = 0.652202 0.0246137 Final line search alpha, max atom move = 3.08565e-06 7.59492e-08 Iterations, force evaluations = 42 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079858 | 0.079858 | 0.079858 | 0.0 | 55.83 Neigh | 0.042759 | 0.042759 | 0.042759 | 0.0 | 29.89 Comm | 0.0025971 | 0.0025971 | 0.0025971 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.05 Other | | 0.01776 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28699 -330.45317 -330.45317 186.27745 -38.052913 198.49366 398.39161 -330.45317 0 28700 -330.45321 -330.45321 -129.66939 -252.76726 -111.4377 -24.803207 -330.45321 0 28716 -330.45442 -330.45442 29.675718 18.721228 22.612898 47.693028 -330.45442 0 Loop time of 0.0867341 on 1 procs for 17 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.453171743 -330.454420262 -330.454420262 Force two-norm initial, final = 0.568035 0.0787745 Force max component initial, final = 0.493713 0.0590989 Final line search alpha, max atom move = 1.27489e-06 7.53444e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056373 | 0.056373 | 0.056373 | 0.0 | 65.00 Neigh | 0.025682 | 0.025682 | 0.025682 | 0.0 | 29.61 Comm | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 1.77 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Other | | 0.003092 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28716 -330.43229 -330.43229 162.64307 -33.832716 157.53422 364.22772 -330.43229 0 28747 -330.43395 -330.43395 23.2618 23.139453 22.457663 24.188283 -330.43395 0 Loop time of 0.116037 on 1 procs for 31 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.432292523 -330.43394522 -330.43394522 Force two-norm initial, final = 0.505863 0.0579791 Force max component initial, final = 0.451448 0.0299775 Final line search alpha, max atom move = 2.74962e-06 8.24266e-08 Iterations, force evaluations = 31 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086583 | 0.086583 | 0.086583 | 0.0 | 74.62 Neigh | 0.023572 | 0.023572 | 0.023572 | 0.0 | 20.31 Comm | 0.001909 | 0.001909 | 0.001909 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.05 Other | | 0.003916 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28747 -330.42109 -330.42109 114.81733 -6.4717233 104.1519 246.7718 -330.42109 0 28768 -330.42211 -330.42211 20.603142 58.0841 -15.65223 19.377557 -330.42211 0 Loop time of 0.0911779 on 1 procs for 21 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.421094769 -330.42211201 -330.42211201 Force two-norm initial, final = 0.339442 0.092962 Force max component initial, final = 0.30591 0.0720184 Final line search alpha, max atom move = 1.13261e-06 8.15685e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061749 | 0.061749 | 0.061749 | 0.0 | 67.72 Neigh | 0.0075989 | 0.0075989 | 0.0075989 | 0.0 | 8.33 Comm | 0.0015883 | 0.0015883 | 0.0015883 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.06 Other | | 0.02019 | | | 22.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 28768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28768 -330.41938 -330.41938 70.598079 60.005249 12.511493 139.27749 -330.41938 0 28769 -330.41938 -330.41938 70.598079 60.005249 12.511493 139.27749 -330.41938 0 Loop time of 0.0283492 on 1 procs for 1 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.419383318 -330.419383318 -330.419383318 Force two-norm initial, final = 0.197549 0.197549 Force max component initial, final = 0.172672 0.172672 Final line search alpha, max atom move = 2.20921e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025458 | 0.025458 | 0.025458 | 0.0 | 89.80 Neigh | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 3.61 Comm | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.05 Other | | 0.001366 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28769 -330.42637 -330.42637 80.987123 93.533373 -11.920439 161.34843 -330.42637 0 28770 -330.42637 -330.42637 80.987123 93.533373 -11.920439 161.34843 -330.42637 0 Loop time of 0.0296271 on 1 procs for 1 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426370044 -330.426370044 -330.426370044 Force two-norm initial, final = 0.236236 0.236236 Force max component initial, final = 0.200035 0.200035 Final line search alpha, max atom move = 1.90701e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027424 | 0.027424 | 0.027424 | 0.0 | 92.56 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 2.41 Comm | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.03 Other | | 0.001076 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3673 ave 3673 max 3673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 28770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28770 -330.44211 -330.44211 49.768723 150.50793 -87.046809 85.845046 -330.44211 0 28779 -330.44227 -330.44227 45.380922 95.639158 0.31362362 40.189985 -330.44227 0 Loop time of 0.0551569 on 1 procs for 9 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.442108397 -330.442268997 -330.442268997 Force two-norm initial, final = 0.242145 0.131054 Force max component initial, final = 0.186596 0.118563 Final line search alpha, max atom move = 5.47274e-07 6.48866e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035664 | 0.035664 | 0.035664 | 0.0 | 64.66 Neigh | 0.016497 | 0.016497 | 0.016497 | 0.0 | 29.91 Comm | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.002024 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28779 -330.46461 -330.46461 -28.808019 159.9005 -121.65044 -124.67412 -330.46461 0 28781 -330.46466 -330.46466 72.567716 90.544758 43.978477 83.179913 -330.46466 0 Loop time of 0.0348668 on 1 procs for 2 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.464609968 -330.464664622 -330.464664622 Force two-norm initial, final = 0.302573 0.177766 Force max component initial, final = 0.198241 0.112223 Final line search alpha, max atom move = 2.20653e-07 2.47625e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032013 | 0.032013 | 0.032013 | 0.0 | 91.81 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 2.03 Comm | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Other | | 0.001572 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28781 -330.49019 -330.49019 -42.260632 142.39037 -115.661 -153.51126 -330.49019 0 28793 -330.49176 -330.49176 50.660079 54.313374 39.028994 58.63787 -330.49176 0 Loop time of 0.038589 on 1 procs for 12 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.490190812 -330.491762616 -330.491762616 Force two-norm initial, final = 0.338649 0.118249 Force max component initial, final = 0.190301 0.0726939 Final line search alpha, max atom move = 5.24762e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020702 | 0.020702 | 0.020702 | 0.0 | 53.65 Neigh | 0.0028749 | 0.0028749 | 0.0028749 | 0.0 | 7.45 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 33.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.05 Other | | 0.001888 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28793 -330.5186 -330.5186 -95.178904 90.867926 -154.26998 -222.13466 -330.5186 0 28800 -330.5197 -330.5197 -42.287046 -60.913529 -128.37528 62.427667 -330.5197 0 28804 -330.51993 -330.51993 34.699082 19.312362 29.261457 55.523428 -330.51993 0 Loop time of 0.0577521 on 1 procs for 11 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.518604695 -330.519925841 -330.519925841 Force two-norm initial, final = 0.375343 0.0959463 Force max component initial, final = 0.275342 0.0688263 Final line search alpha, max atom move = 6.53842e-07 4.50015e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049528 | 0.049528 | 0.049528 | 0.0 | 85.76 Neigh | 0.0048659 | 0.0048659 | 0.0048659 | 0.0 | 8.43 Comm | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 1.81 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.05 Other | | 0.002263 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28804 -330.54483 -330.54483 -120.11689 47.996567 -184.13041 -224.21684 -330.54483 0 28815 -330.54607 -330.54607 39.952428 26.27406 37.858414 55.724809 -330.54607 0 Loop time of 0.0616331 on 1 procs for 11 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.544828451 -330.546066461 -330.546066461 Force two-norm initial, final = 0.380402 0.105898 Force max component initial, final = 0.277886 0.0690634 Final line search alpha, max atom move = 6.26698e-07 4.32819e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05238 | 0.05238 | 0.05238 | 0.0 | 84.99 Neigh | 0.005563 | 0.005563 | 0.005563 | 0.0 | 9.03 Comm | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.05 Other | | 0.002499 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28815 -330.56548 -330.56548 -88.495513 78.324005 -177.24353 -166.56702 -330.56548 0 28826 -330.56641 -330.56641 51.140679 41.360839 29.685014 82.376184 -330.56641 0 Loop time of 0.060955 on 1 procs for 11 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.565478999 -330.566407575 -330.566407575 Force two-norm initial, final = 0.327734 0.129782 Force max component initial, final = 0.219634 0.102079 Final line search alpha, max atom move = 3.81774e-07 3.8971e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05342 | 0.05342 | 0.05342 | 0.0 | 87.64 Neigh | 0.0044038 | 0.0044038 | 0.0044038 | 0.0 | 7.22 Comm | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Other | | 0.002154 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28826 -330.57562 -330.57562 -5.6465843 165.26007 -165.02403 -17.175789 -330.57562 0 28828 -330.57567 -330.57567 17.70692 21.255937 10.886446 20.978376 -330.57567 0 Loop time of 0.033932 on 1 procs for 2 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.575616371 -330.575669721 -330.575669721 Force two-norm initial, final = 0.294763 0.0651042 Force max component initial, final = 0.204757 0.0263295 Final line search alpha, max atom move = 2.89766e-06 7.62939e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030276 | 0.030276 | 0.030276 | 0.0 | 89.23 Neigh | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 3.04 Comm | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.001966 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28828 -330.56912 -330.56912 64.556463 236.50474 -141.04568 98.210333 -330.56912 0 28838 -330.56953 -330.56953 51.7542 110.37585 18.055601 26.831146 -330.56953 0 Loop time of 0.0626779 on 1 procs for 10 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.569124475 -330.569527149 -330.569527149 Force two-norm initial, final = 0.365334 0.151083 Force max component initial, final = 0.293022 0.136731 Final line search alpha, max atom move = 2.78993e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042579 | 0.042579 | 0.042579 | 0.0 | 67.93 Neigh | 0.016037 | 0.016037 | 0.016037 | 0.0 | 25.59 Comm | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.06 Other | | 0.00294 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 28838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28838 -330.54248 -330.54248 199.59545 387.25124 -91.522316 303.05741 -330.54248 0 28857 -330.54293 -330.54293 6.844258 19.48554 7.1431751 -6.095941 -330.54293 0 Loop time of 0.101717 on 1 procs for 19 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.542475152 -330.542925116 -330.542925116 Force two-norm initial, final = 0.623509 0.0293863 Force max component initial, final = 0.479798 0.0241391 Final line search alpha, max atom move = 1.26424e-05 3.05176e-07 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074196 | 0.074196 | 0.074196 | 0.0 | 72.94 Neigh | 0.022812 | 0.022812 | 0.022812 | 0.0 | 22.43 Comm | 0.001482 | 0.001482 | 0.001482 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.04 Other | | 0.003182 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 28857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28857 -330.49262 -330.49262 231.03326 291.73415 -65.572273 466.9379 -330.49262 0 28867 -330.49449 -330.49449 11.366276 16.898833 13.355857 3.8441377 -330.49449 0 Loop time of 0.0630639 on 1 procs for 10 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.492621191 -330.494491096 -330.494491096 Force two-norm initial, final = 0.709144 0.0610177 Force max component initial, final = 0.578637 0.0209426 Final line search alpha, max atom move = 1.8215e-06 3.8147e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05372 | 0.05372 | 0.05372 | 0.0 | 85.18 Neigh | 0.0057778 | 0.0057778 | 0.0057778 | 0.0 | 9.16 Comm | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.04 Other | | 0.002403 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28867 -330.42229 -330.42229 280.40428 224.45504 -29.379108 646.13691 -330.42229 0 28881 -330.42707 -330.42707 31.642113 33.562365 10.881595 50.482379 -330.42707 0 Loop time of 0.082767 on 1 procs for 14 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422286559 -330.427067183 -330.427067183 Force two-norm initial, final = 0.882445 0.102259 Force max component initial, final = 0.800877 0.0625632 Final line search alpha, max atom move = 6.17564e-07 3.86368e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070728 | 0.070728 | 0.070728 | 0.0 | 85.45 Neigh | 0.0072651 | 0.0072651 | 0.0072651 | 0.0 | 8.78 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.04 Other | | 0.003327 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 13 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 : 28881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28881 -330.33683 -330.33683 323.66667 149.82702 -6.8265867 827.99957 -330.33683 0 28900 -330.34531 -330.34531 -28.727262 44.691785 47.029365 -177.90294 -330.34531 0 28915 -330.34624 -330.34624 34.374181 97.488757 25.310319 -19.676534 -330.34624 0 Loop time of 0.129323 on 1 procs for 34 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.336831329 -330.346241546 -330.346241546 Force two-norm initial, final = 1.09624 0.139382 Force max component initial, final = 1.02654 0.120924 Final line search alpha, max atom move = 6.07965e-07 7.35179e-08 Iterations, force evaluations = 34 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091892 | 0.091892 | 0.091892 | 0.0 | 71.06 Neigh | 0.031038 | 0.031038 | 0.031038 | 0.0 | 24.00 Comm | 0.0023668 | 0.0023668 | 0.0023668 | 0.0 | 1.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.04 Other | | 0.003955 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28915 -330.24732 -330.24732 328.36688 123.24555 31.473094 830.382 -330.24732 0 28962 -330.25694 -330.25694 37.327593 73.665422 9.7493444 28.568011 -330.25694 0 Loop time of 0.158893 on 1 procs for 47 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.247324102 -330.256935307 -330.256935307 Force two-norm initial, final = 1.09509 0.109163 Force max component initial, final = 1.02979 0.0914006 Final line search alpha, max atom move = 7.03623e-07 6.43115e-08 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1109 | 0.1109 | 0.1109 | 0.0 | 69.80 Neigh | 0.039306 | 0.039306 | 0.039306 | 0.0 | 24.74 Comm | 0.0032744 | 0.0032744 | 0.0032744 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.04 Other | | 0.005347 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 56 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 : 28962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28962 -330.15487 -330.15487 323.42064 26.974761 32.854587 910.43259 -330.15487 0 28977 -330.16232 -330.16232 63.902054 53.920616 51.526872 86.258673 -330.16232 0 Loop time of 0.082298 on 1 procs for 15 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.154868451 -330.16232467 -330.16232467 Force two-norm initial, final = 1.17835 0.17787 Force max component initial, final = 1.1294 0.106974 Final line search alpha, max atom move = 3.56599e-07 3.8147e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05717 | 0.05717 | 0.05717 | 0.0 | 69.47 Neigh | 0.0087936 | 0.0087936 | 0.0087936 | 0.0 | 10.69 Comm | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Other | | 0.0148 | | | 17.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3658 ave 3658 max 3658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 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 : 28977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28977 -330.05947 -330.05947 345.77764 -34.449947 85.141114 986.64174 -330.05947 0 29000 -330.07177 -330.07177 61.062932 59.417543 313.18804 -189.41678 -330.07177 0 29057 -330.07789 -330.07789 32.038572 21.752002 57.842719 16.520997 -330.07789 0 Loop time of 0.271778 on 1 procs for 80 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.059474871 -330.077885436 -330.077885436 Force two-norm initial, final = 1.28836 0.0868143 Force max component initial, final = 1.22429 0.0717952 Final line search alpha, max atom move = 1.03866e-06 7.45708e-08 Iterations, force evaluations = 80 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17538 | 0.17538 | 0.17538 | 0.0 | 64.53 Neigh | 0.081972 | 0.081972 | 0.081972 | 0.0 | 30.16 Comm | 0.0052207 | 0.0052207 | 0.0052207 | 0.0 | 1.92 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.04 Other | | 0.009079 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 75 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 : 29057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29057 -329.98952 -329.98952 301.90694 -46.416471 96.718704 855.4186 -329.98952 0 29072 -329.99478 -329.99478 17.73966 28.638024 36.080525 -11.499569 -329.99478 0 Loop time of 0.0776181 on 1 procs for 15 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.989515552 -329.994778405 -329.994778405 Force two-norm initial, final = 1.10348 0.0776225 Force max component initial, final = 1.06185 0.0448033 Final line search alpha, max atom move = 1.72055e-06 7.70863e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065263 | 0.065263 | 0.065263 | 0.0 | 84.08 Neigh | 0.0079253 | 0.0079253 | 0.0079253 | 0.0 | 10.21 Comm | 0.00142 | 0.00142 | 0.00142 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.06 Other | | 0.002964 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 15 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 : 29072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29072 -329.99178 -329.99178 28.375791 32.215147 34.119166 18.793061 -329.99178 0 29100 -329.99258 -329.99258 32.506733 49.926913 46.834466 0.75882023 -329.99258 0 29103 -329.99258 -329.99258 0.28273419 18.8845 6.7653922 -24.801689 -329.99258 0 Loop time of 0.117437 on 1 procs for 31 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.991779778 -329.992583721 -329.992583721 Force two-norm initial, final = 0.0837427 0.0547509 Force max component initial, final = 0.0423675 0.0307983 Final line search alpha, max atom move = 2.47721e-06 7.62939e-08 Iterations, force evaluations = 31 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10198 | 0.10198 | 0.10198 | 0.0 | 86.84 Neigh | 0.0092359 | 0.0092359 | 0.0092359 | 0.0 | 7.86 Comm | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 1.64 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.05 Other | | 0.004211 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 29103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29103 -329.91457 -329.91457 270.8653 -10.417797 43.953592 779.06009 -329.91457 0 29125 -329.92086 -329.92086 32.907239 40.878474 24.639918 33.203326 -329.92086 0 Loop time of 0.102487 on 1 procs for 22 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.914568725 -329.920863177 -329.920863177 Force two-norm initial, final = 1.00857 0.0849998 Force max component initial, final = 0.967432 0.0507872 Final line search alpha, max atom move = 1.16998e-06 5.94202e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06698 | 0.06698 | 0.06698 | 0.0 | 65.35 Neigh | 0.030192 | 0.030192 | 0.030192 | 0.0 | 29.46 Comm | 0.001925 | 0.001925 | 0.001925 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Other | | 0.003353 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 29 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 : 29125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29125 -329.8575 -329.8575 284.41243 39.885287 58.494379 754.85763 -329.8575 0 29198 -329.86894 -329.86894 18.338287 24.166126 26.070453 4.7782825 -329.86894 0 Loop time of 0.143274 on 1 procs for 73 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.85749727 -329.868938147 -329.868938147 Force two-norm initial, final = 0.972856 0.0633455 Force max component initial, final = 0.937684 0.0323969 Final line search alpha, max atom move = 2.54129e-06 8.233e-08 Iterations, force evaluations = 73 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081595 | 0.081595 | 0.081595 | 0.0 | 56.95 Neigh | 0.035692 | 0.035692 | 0.035692 | 0.0 | 24.91 Comm | 0.0048671 | 0.0048671 | 0.0048671 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.08 Other | | 0.02101 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29198 -329.82453 -329.82453 216.84271 21.857652 51.193116 577.47737 -329.82453 0 29200 -329.8247 -329.8247 -31.155441 0.59319959 2.6121824 -96.671706 -329.8247 0 29210 -329.827 -329.827 38.276413 48.573116 -2.7704997 69.026623 -329.827 0 Loop time of 0.037288 on 1 procs for 12 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.824531359 -329.826996173 -329.826996173 Force two-norm initial, final = 0.748408 0.1269 Force max component initial, final = 0.717605 0.0857691 Final line search alpha, max atom move = 4.37883e-07 3.75568e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02584 | 0.02584 | 0.02584 | 0.0 | 69.30 Neigh | 0.0075464 | 0.0075464 | 0.0075464 | 0.0 | 20.24 Comm | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 3.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.002577 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 16 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 : 29210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29210 -329.7949 -329.7949 180.38347 24.065811 11.375944 505.70865 -329.7949 0 29256 -329.79724 -329.79724 28.106053 48.252594 32.627599 3.4379673 -329.79724 0 Loop time of 0.100853 on 1 procs for 46 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.794898099 -329.79724022 -329.79724022 Force two-norm initial, final = 0.642693 0.0786481 Force max component initial, final = 0.628583 0.0599935 Final line search alpha, max atom move = 0.0208356 0.00125 Iterations, force evaluations = 46 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078799 | 0.078799 | 0.078799 | 0.0 | 78.13 Neigh | 0.01035 | 0.01035 | 0.01035 | 0.0 | 10.26 Comm | 0.0032246 | 0.0032246 | 0.0032246 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.11 Other | | 0.00837 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 22 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 : 29256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29256 -329.77565 -329.77565 115.5621 8.7006805 36.508882 301.47674 -329.77565 0 29263 -329.77631 -329.77631 20.386379 38.148362 -5.40663 28.417405 -329.77631 0 Loop time of 0.029587 on 1 procs for 7 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.775649696 -329.776307419 -329.776307419 Force two-norm initial, final = 0.388291 0.0841055 Force max component initial, final = 0.374804 0.0474366 Final line search alpha, max atom move = 9.20938e-07 4.36862e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024075 | 0.024075 | 0.024075 | 0.0 | 81.37 Neigh | 0.0021482 | 0.0021482 | 0.0021482 | 0.0 | 7.26 Comm | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002435 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29263 -329.76325 -329.76325 64.512542 -1.5340909 -8.6908458 203.76256 -329.76325 0 29277 -329.7643 -329.7643 14.180623 22.133171 1.9323184 18.476378 -329.7643 0 Loop time of 0.0490391 on 1 procs for 14 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.763246357 -329.764303429 -329.764303429 Force two-norm initial, final = 0.260275 0.0600893 Force max component initial, final = 0.253357 0.0275229 Final line search alpha, max atom move = 1.82263e-06 5.01642e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038954 | 0.038954 | 0.038954 | 0.0 | 79.44 Neigh | 0.0063174 | 0.0063174 | 0.0063174 | 0.0 | 12.88 Comm | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.06 Other | | 0.002488 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29277 -329.75871 -329.75871 29.227152 0.37624564 -2.9065932 90.211803 -329.75871 0 29278 -329.75871 -329.75871 29.227152 0.37624564 -2.9065932 90.211803 -329.75871 0 Loop time of 0.019716 on 1 procs for 1 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.758714029 -329.758714029 -329.758714029 Force two-norm initial, final = 0.118816 0.118816 Force max component initial, final = 0.112178 0.112178 Final line search alpha, max atom move = 6.80118e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017149 | 0.017149 | 0.017149 | 0.0 | 86.98 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 3.57 Comm | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.00134 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29278 -329.7597 -329.7597 26.748918 8.1394832 -5.623602 77.730873 -329.7597 0 29279 -329.7597 -329.7597 26.748918 8.1394832 -5.623602 77.730873 -329.7597 0 Loop time of 0.020324 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.759696989 -329.759696989 -329.759696989 Force two-norm initial, final = 0.105325 0.105325 Force max component initial, final = 0.0966577 0.0966577 Final line search alpha, max atom move = 7.89321e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01688 | 0.01688 | 0.01688 | 0.0 | 83.05 Neigh | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 5.43 Comm | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001733 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29279 -329.76721 -329.76721 5.5617498 42.816028 -6.9380704 -19.192708 -329.76721 0 29287 -329.76746 -329.76746 8.5573733 7.8574116 15.361063 2.4536457 -329.76746 0 Loop time of 0.0243089 on 1 procs for 8 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.767210213 -329.767459096 -329.767459096 Force two-norm initial, final = 0.0810874 0.04126 Force max component initial, final = 0.0532414 0.0191018 Final line search alpha, max atom move = 5.03258e-06 9.61315e-08 Iterations, force evaluations = 8 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018475 | 0.018475 | 0.018475 | 0.0 | 76.00 Neigh | 0.0032485 | 0.0032485 | 0.0032485 | 0.0 | 13.36 Comm | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001781 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 29287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29287 -329.78183 -329.78183 -41.993684 55.143084 11.514299 -192.63843 -329.78183 0 29300 -329.78231 -329.78231 3.7932943 5.8115685 6.0471042 -0.47878999 -329.78231 0 29306 -329.78237 -329.78237 47.610393 77.995361 74.874761 -10.038942 -329.78237 0 Loop time of 0.0834889 on 1 procs for 19 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.781832081 -329.782372728 -329.782372728 Force two-norm initial, final = 0.256648 0.136084 Force max component initial, final = 0.239539 0.0969712 Final line search alpha, max atom move = 3.93385e-07 3.8147e-08 Iterations, force evaluations = 19 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062337 | 0.062337 | 0.062337 | 0.0 | 74.67 Neigh | 0.0096922 | 0.0096922 | 0.0096922 | 0.0 | 11.61 Comm | 0.0019011 | 0.0019011 | 0.0019011 | 0.0 | 2.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.06 Other | | 0.009486 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 29306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29306 -329.80419 -329.80419 -43.988118 119.1768 63.921441 -315.06259 -329.80419 0 29314 -329.80486 -329.80486 58.311076 81.494486 76.035638 17.403104 -329.80486 0 Loop time of 0.0531089 on 1 procs for 8 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.804194409 -329.804855682 -329.804855682 Force two-norm initial, final = 0.436141 0.145342 Force max component initial, final = 0.391725 0.101301 Final line search alpha, max atom move = 3.34417e-07 3.38767e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046805 | 0.046805 | 0.046805 | 0.0 | 88.13 Neigh | 0.0037141 | 0.0037141 | 0.0037141 | 0.0 | 6.99 Comm | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Other | | 0.001728 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 29314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29314 -329.83495 -329.83495 -82.6423 100.72055 55.28496 -403.93241 -329.83495 0 29337 -329.83718 -329.83718 16.995712 25.88686 -14.148827 39.249103 -329.83718 0 Loop time of 0.082902 on 1 procs for 23 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.834950561 -329.837176748 -329.837176748 Force two-norm initial, final = 0.538641 0.0678642 Force max component initial, final = 0.502148 0.0488013 Final line search alpha, max atom move = 1.56336e-06 7.62939e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04427 | 0.04427 | 0.04427 | 0.0 | 53.40 Neigh | 0.017732 | 0.017732 | 0.017732 | 0.0 | 21.39 Comm | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.05 Other | | 0.01938 | | | 23.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29337 -329.87769 -329.87769 -175.92058 18.333951 -44.99197 -501.10373 -329.87769 0 29368 -329.8812 -329.8812 22.658462 20.518055 25.38427 22.073061 -329.8812 0 Loop time of 0.133408 on 1 procs for 31 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.877687807 -329.881196956 -329.881196956 Force two-norm initial, final = 0.646956 0.0604103 Force max component initial, final = 0.622835 0.0315421 Final line search alpha, max atom move = 3.14416e-06 9.91736e-08 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11198 | 0.11198 | 0.11198 | 0.0 | 83.94 Neigh | 0.015245 | 0.015245 | 0.015245 | 0.0 | 11.43 Comm | 0.0023129 | 0.0023129 | 0.0023129 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.04 Other | | 0.003809 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 34 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 : 29368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29368 -329.93319 -329.93319 -209.13969 1.8482644 -12.289687 -616.97765 -329.93319 0 29398 -329.93845 -329.93845 19.577407 22.824317 20.131158 15.776747 -329.93845 0 Loop time of 0.108541 on 1 procs for 30 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.933193401 -329.938447516 -329.938447516 Force two-norm initial, final = 0.796912 0.0518708 Force max component initial, final = 0.766634 0.028348 Final line search alpha, max atom move = 3.78472e-06 1.07289e-07 Iterations, force evaluations = 30 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076314 | 0.076314 | 0.076314 | 0.0 | 70.31 Neigh | 0.027151 | 0.027151 | 0.027151 | 0.0 | 25.01 Comm | 0.002007 | 0.002007 | 0.002007 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Other | | 0.003025 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 34 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 : 29398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29398 -330.00214 -330.00214 -230.04877 26.413594 -21.326131 -695.23376 -330.00214 0 29400 -330.00246 -330.00246 -87.702042 -118.58446 -125.03717 -19.484489 -330.00246 0 29430 -330.00901 -330.00901 30.386704 39.965941 26.323968 24.870205 -330.00901 0 Loop time of 0.108933 on 1 procs for 32 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.002138897 -330.009008192 -330.009008192 Force two-norm initial, final = 0.894857 0.0754964 Force max component initial, final = 0.863568 0.0496156 Final line search alpha, max atom move = 1.44383e-06 7.16366e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080353 | 0.080353 | 0.080353 | 0.0 | 73.76 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 20.74 Comm | 0.0021214 | 0.0021214 | 0.0021214 | 0.0 | 1.95 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.04 Other | | 0.003793 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29430 -330.08194 -330.08194 -222.37311 77.808167 -15.624011 -729.30349 -330.08194 0 29476 -330.09136 -330.09136 36.82364 -7.3983044 69.412737 48.456487 -330.09136 0 Loop time of 0.153733 on 1 procs for 46 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.081935642 -330.091362808 -330.091362808 Force two-norm initial, final = 0.943601 0.109873 Force max component initial, final = 0.905535 0.0861593 Final line search alpha, max atom move = 6.03379e-07 5.19867e-08 Iterations, force evaluations = 46 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12306 | 0.12306 | 0.12306 | 0.0 | 80.05 Neigh | 0.022051 | 0.022051 | 0.022051 | 0.0 | 14.34 Comm | 0.0028749 | 0.0028749 | 0.0028749 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.08 Other | | 0.005621 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 29476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29476 -330.17127 -330.17127 -226.52127 33.90468 30.093418 -743.56192 -330.17127 0 29500 -330.17801 -330.17801 22.217838 -18.760191 -30.202428 115.61613 -330.17801 0 29504 -330.17803 -330.17803 42.82471 34.429707 32.5601 61.484322 -330.17803 0 Loop time of 0.141989 on 1 procs for 28 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.171267847 -330.17803158 -330.17803158 Force two-norm initial, final = 0.961474 0.108921 Force max component initial, final = 0.922873 0.0763341 Final line search alpha, max atom move = 6.2896e-07 4.80111e-08 Iterations, force evaluations = 28 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084859 | 0.084859 | 0.084859 | 0.0 | 59.76 Neigh | 0.050333 | 0.050333 | 0.050333 | 0.0 | 35.45 Comm | 0.0025082 | 0.0025082 | 0.0025082 | 0.0 | 1.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Other | | 0.00421 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 40 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 : 29504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29504 -330.25744 -330.25744 -230.83877 32.067664 1.438158 -726.02214 -330.25744 0 29560 -330.27204 -330.27204 55.359029 35.347712 73.772879 56.956496 -330.27204 0 Loop time of 0.156377 on 1 procs for 56 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.257439157 -330.272040695 -330.272040695 Force two-norm initial, final = 0.942649 0.132744 Force max component initial, final = 0.900776 0.0914978 Final line search alpha, max atom move = 5.27845e-07 4.82966e-08 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12871 | 0.12871 | 0.12871 | 0.0 | 82.31 Neigh | 0.018673 | 0.018673 | 0.018673 | 0.0 | 11.94 Comm | 0.0030806 | 0.0030806 | 0.0030806 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.05 Other | | 0.005839 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 29560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29560 -330.35156 -330.35156 -239.72994 -39.163641 58.361393 -738.38756 -330.35156 0 29600 -330.36168 -330.36168 -47.521124 -53.874882 44.267742 -132.95623 -330.36168 0 29633 -330.36286 -330.36286 22.995175 33.402746 21.794942 13.787836 -330.36286 0 Loop time of 0.237242 on 1 procs for 73 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.35155855 -330.362864646 -330.362864646 Force two-norm initial, final = 0.96423 0.064884 Force max component initial, final = 0.915738 0.0414019 Final line search alpha, max atom move = 1.83422e-06 7.594e-08 Iterations, force evaluations = 73 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15627 | 0.15627 | 0.15627 | 0.0 | 65.87 Neigh | 0.06888 | 0.06888 | 0.06888 | 0.0 | 29.03 Comm | 0.0043797 | 0.0043797 | 0.0043797 | 0.0 | 1.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Other | | 0.007577 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29633 -330.43618 -330.43618 -278.91337 -129.13319 30.334692 -737.94163 -330.43618 0 29687 -330.44394 -330.44394 18.820963 -35.03078 37.032763 54.460905 -330.44394 0 Loop time of 0.17802 on 1 procs for 54 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436181354 -330.443937488 -330.443937488 Force two-norm initial, final = 0.964759 0.0965728 Force max component initial, final = 0.914862 0.0675393 Final line search alpha, max atom move = 1.14414e-06 7.72747e-08 Iterations, force evaluations = 54 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13544 | 0.13544 | 0.13544 | 0.0 | 76.08 Neigh | 0.033205 | 0.033205 | 0.033205 | 0.0 | 18.65 Comm | 0.0032482 | 0.0032482 | 0.0032482 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Other | | 0.00606 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 29687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29687 -330.50493 -330.50493 -268.56525 -284.15017 76.536386 -598.08196 -330.50493 0 29700 -330.50867 -330.50867 6.4715276 -102.32318 125.97317 -4.2354087 -330.50867 0 29738 -330.51134 -330.51134 11.950428 16.668808 20.436766 -1.2542898 -330.51134 0 Loop time of 0.197996 on 1 procs for 51 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.50493038 -330.511340521 -330.511340521 Force two-norm initial, final = 0.857324 0.0499202 Force max component initial, final = 0.741207 0.0253135 Final line search alpha, max atom move = 3.59409e-06 9.09791e-08 Iterations, force evaluations = 51 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1091 | 0.1091 | 0.1091 | 0.0 | 55.10 Neigh | 0.074277 | 0.074277 | 0.074277 | 0.0 | 37.51 Comm | 0.003535 | 0.003535 | 0.003535 | 0.0 | 1.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.04 Other | | 0.01099 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 54 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 : 29738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29738 -330.556 -330.556 -228.90073 -290.61155 103.58778 -499.67843 -330.556 0 29769 -330.559 -330.559 4.4584994 23.091699 -7.9842282 -1.7319726 -330.559 0 Loop time of 0.104356 on 1 procs for 31 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.555999457 -330.559001524 -330.559001524 Force two-norm initial, final = 0.743285 0.0532723 Force max component initial, final = 0.619057 0.0286069 Final line search alpha, max atom move = 3.8147e-06 1.09127e-07 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044806 | 0.044806 | 0.044806 | 0.0 | 42.94 Neigh | 0.034853 | 0.034853 | 0.034853 | 0.0 | 33.40 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 20.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.04 Other | | 0.00336 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 29769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29769 -330.58293 -330.58293 -143.9797 -277.4715 129.25271 -283.72032 -330.58293 0 29789 -330.584 -330.584 32.871873 43.102863 41.314354 14.198401 -330.584 0 Loop time of 0.0860929 on 1 procs for 20 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.582933465 -330.584004309 -330.584004309 Force two-norm initial, final = 0.523735 0.106411 Force max component initial, final = 0.351418 0.0533922 Final line search alpha, max atom move = 7.14467e-07 3.8147e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075254 | 0.075254 | 0.075254 | 0.0 | 87.41 Neigh | 0.0060041 | 0.0060041 | 0.0060041 | 0.0 | 6.97 Comm | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.05 Other | | 0.003355 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29789 -330.58733 -330.58733 9.9604524 -184.92272 241.8973 -27.093229 -330.58733 0 29800 -330.58784 -330.58784 4.7130128 -229.16267 146.18685 97.114864 -330.58784 0 29803 -330.58801 -330.58801 18.612429 59.185206 54.906232 -58.254151 -330.58801 0 Loop time of 0.0495682 on 1 procs for 14 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.587326276 -330.58800544 -330.58800544 Force two-norm initial, final = 0.384132 0.130468 Force max component initial, final = 0.299562 0.0733172 Final line search alpha, max atom move = 5.20301e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040629 | 0.040629 | 0.040629 | 0.0 | 81.97 Neigh | 0.0049591 | 0.0049591 | 0.0049591 | 0.0 | 10.00 Comm | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 2.32 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.07 Other | | 0.002772 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 9 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 : 29803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29803 -330.57418 -330.57418 119.64561 -63.306872 301.35102 120.89267 -330.57418 0 29812 -330.57462 -330.57462 24.935107 -10.563828 74.481927 10.887221 -330.57462 0 Loop time of 0.0246651 on 1 procs for 9 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.574176905 -330.574615105 -330.574615105 Force two-norm initial, final = 0.417635 0.104442 Force max component initial, final = 0.373184 0.0922251 Final line search alpha, max atom move = 8.30798e-07 7.66205e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020445 | 0.020445 | 0.020445 | 0.0 | 82.89 Neigh | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 6.02 Comm | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.002012 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29812 -330.54948 -330.54948 207.39919 -64.679472 340.94273 345.9343 -330.54948 0 29826 -330.55046 -330.55046 72.696661 24.190762 144.49162 49.407599 -330.55046 0 Loop time of 0.0383251 on 1 procs for 14 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.549475324 -330.550456029 -330.550456029 Force two-norm initial, final = 0.614127 0.193936 Force max component initial, final = 0.428433 0.178949 Final line search alpha, max atom move = 1.67355e-07 2.9948e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027103 | 0.027103 | 0.027103 | 0.0 | 70.72 Neigh | 0.0070591 | 0.0070591 | 0.0070591 | 0.0 | 18.42 Comm | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002832 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29826 -330.51914 -330.51914 285.04205 -16.149334 405.45308 465.8224 -330.51914 0 29849 -330.52099 -330.52099 26.742413 32.442092 22.005386 25.77976 -330.52099 0 Loop time of 0.048795 on 1 procs for 23 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.519138793 -330.520985705 -330.520985705 Force two-norm initial, final = 0.778961 0.0712583 Force max component initial, final = 0.576988 0.0402047 Final line search alpha, max atom move = 1.55358e-06 6.2461e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034922 | 0.034922 | 0.034922 | 0.0 | 71.57 Neigh | 0.0085316 | 0.0085316 | 0.0085316 | 0.0 | 17.48 Comm | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.003635 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 29849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29849 -330.48942 -330.48942 228.37297 -16.843868 250.80772 451.15505 -330.48942 0 29873 -330.49107 -330.49107 0.82625541 1.5067713 15.340747 -14.368752 -330.49107 0 Loop time of 0.047034 on 1 procs for 24 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.489416203 -330.491068007 -330.491068007 Force two-norm initial, final = 0.650242 0.0477523 Force max component initial, final = 0.558963 0.0190098 Final line search alpha, max atom move = 4.0134e-06 7.62939e-08 Iterations, force evaluations = 24 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032631 | 0.032631 | 0.032631 | 0.0 | 69.38 Neigh | 0.0096288 | 0.0096288 | 0.0096288 | 0.0 | 20.47 Comm | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003049 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29873 -330.46317 -330.46317 171.55402 -55.720445 200.49916 369.88333 -330.46317 0 29894 -330.46457 -330.46457 19.84412 9.0680272 31.718294 18.746039 -330.46457 0 Loop time of 0.037003 on 1 procs for 21 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.463166267 -330.464572073 -330.464572073 Force two-norm initial, final = 0.534763 0.0662524 Force max component initial, final = 0.458376 0.0393114 Final line search alpha, max atom move = 1.94076e-06 7.62939e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02665 | 0.02665 | 0.02665 | 0.0 | 72.02 Neigh | 0.0066326 | 0.0066326 | 0.0066326 | 0.0 | 17.92 Comm | 0.001246 | 0.001246 | 0.001246 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002445 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 29894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29894 -330.44357 -330.44357 150.9188 -40.758736 165.71938 327.79575 -330.44357 0 29900 -330.44396 -330.44396 -318.97671 -255.96546 -522.31462 -178.65007 -330.44396 0 29911 -330.44429 -330.44429 15.377509 12.892457 -3.8843066 37.124376 -330.44429 0 Loop time of 0.0436921 on 1 procs for 17 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.443566345 -330.444294094 -330.444294094 Force two-norm initial, final = 0.463833 0.0559176 Force max component initial, final = 0.406284 0.0460104 Final line search alpha, max atom move = 3.23692e-06 1.48932e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030279 | 0.030279 | 0.030279 | 0.0 | 69.30 Neigh | 0.0085087 | 0.0085087 | 0.0085087 | 0.0 | 19.47 Comm | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 3.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.10 Other | | 0.003319 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29911 -330.43183 -330.43183 105.81943 -16.494739 77.441685 256.51133 -330.43183 0 29945 -330.4329 -330.4329 50.302919 47.973151 53.112946 49.822659 -330.4329 0 Loop time of 0.0680771 on 1 procs for 34 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.43182598 -330.432901257 -330.432901257 Force two-norm initial, final = 0.339297 0.109164 Force max component initial, final = 0.317975 0.065847 Final line search alpha, max atom move = 9.38193e-07 6.17772e-08 Iterations, force evaluations = 34 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046206 | 0.046206 | 0.046206 | 0.0 | 67.87 Neigh | 0.014364 | 0.014364 | 0.014364 | 0.0 | 21.10 Comm | 0.0024381 | 0.0024381 | 0.0024381 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.09 Other | | 0.00501 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 29945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29945 -330.43045 -330.43045 100.31957 51.017922 80.226107 169.71468 -330.43045 0 29947 -330.43045 -330.43045 17.234974 -20.7856 2.6951779 69.795344 -330.43045 0 Loop time of 0.0176861 on 1 procs for 2 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430446965 -330.430447689 -330.430447689 Force two-norm initial, final = 0.242677 0.0943153 Force max component initial, final = 0.210394 0.0865278 Final line search alpha, max atom move = 8.81728e-07 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013904 | 0.013904 | 0.013904 | 0.0 | 78.62 Neigh | 0.0018311 | 0.0018311 | 0.0018311 | 0.0 | 10.35 Comm | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001379 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29947 -330.4376 -330.4376 27.100779 13.919172 -23.822136 91.205302 -330.4376 0 29948 -330.4376 -330.4376 27.100779 13.919172 -23.822136 91.205302 -330.4376 0 Loop time of 0.0148749 on 1 procs for 1 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.437600374 -330.437600374 -330.437600374 Force two-norm initial, final = 0.120349 0.120349 Force max component initial, final = 0.113076 0.113076 Final line search alpha, max atom move = 6.74717e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012082 | 0.012082 | 0.012082 | 0.0 | 81.23 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 7.47 Comm | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001209 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3666 ave 3666 max 3666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 29948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29948 -330.45334 -330.45334 -4.4035836 72.092511 -101.80142 16.498163 -330.45334 0 29950 -330.45335 -330.45335 13.783085 17.667181 13.303243 10.378831 -330.45335 0 Loop time of 0.018791 on 1 procs for 2 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.453340423 -330.453354487 -330.453354487 Force two-norm initial, final = 0.162013 0.0523412 Force max component initial, final = 0.126213 0.0219011 Final line search alpha, max atom move = 3.12649e-06 6.84734e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016387 | 0.016387 | 0.016387 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001822 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29950 -330.47531 -330.47531 -61.143132 81.052241 -111.4939 -152.98774 -330.47531 0 29970 -330.47603 -330.47603 40.149699 33.439 61.360352 25.649744 -330.47603 0 Loop time of 0.040971 on 1 procs for 20 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.47531213 -330.476026021 -330.476026021 Force two-norm initial, final = 0.27745 0.0942681 Force max component initial, final = 0.189669 0.076073 Final line search alpha, max atom move = 7.74702e-07 5.89339e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030933 | 0.030933 | 0.030933 | 0.0 | 75.50 Neigh | 0.0051992 | 0.0051992 | 0.0051992 | 0.0 | 12.69 Comm | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.12 Other | | 0.003248 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29970 -330.50205 -330.50205 -76.82399 88.980686 -107.37137 -212.08129 -330.50205 0 29984 -330.50258 -330.50258 14.149162 10.140873 5.2610369 27.045575 -330.50258 0 Loop time of 0.0298419 on 1 procs for 14 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.50205237 -330.502577628 -330.502577628 Force two-norm initial, final = 0.326344 0.0485506 Force max component initial, final = 0.262904 0.0335296 Final line search alpha, max atom move = 4.40168e-06 1.47587e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020561 | 0.020561 | 0.020561 | 0.0 | 68.90 Neigh | 0.006237 | 0.006237 | 0.006237 | 0.0 | 20.90 Comm | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.001901 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 29984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29984 -330.5288 -330.5288 -133.48134 45.236008 -195.0117 -250.66834 -330.5288 0 29995 -330.53001 -330.53001 7.8454445 -28.950962 25.283442 27.203854 -330.53001 0 Loop time of 0.025527 on 1 procs for 11 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.528802447 -330.530012505 -330.530012505 Force two-norm initial, final = 0.416523 0.0755359 Force max component initial, final = 0.310709 0.0358735 Final line search alpha, max atom move = 2.25566e-06 8.09183e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018514 | 0.018514 | 0.018514 | 0.0 | 72.53 Neigh | 0.0044355 | 0.0044355 | 0.0044355 | 0.0 | 17.38 Comm | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.06 Other | | 0.001683 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29995 -330.55385 -330.55385 -148.69824 -3.2098472 -195.45054 -247.43432 -330.55385 0 30000 -330.55438 -330.55438 -22.832839 -148.41973 464.06091 -384.1397 -330.55438 0 30003 -330.55493 -330.55493 51.809366 55.980998 -21.500388 120.94749 -330.55493 0 Loop time of 0.0273578 on 1 procs for 8 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.55384775 -330.554933634 -330.554933634 Force two-norm initial, final = 0.405673 0.175078 Force max component initial, final = 0.306656 0.149901 Final line search alpha, max atom move = 2.54481e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020717 | 0.020717 | 0.020717 | 0.0 | 75.72 Neigh | 0.0036273 | 0.0036273 | 0.0036273 | 0.0 | 13.26 Comm | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 3.32 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.05 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.00207 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30003 -330.57258 -330.57258 -75.479192 105.02411 -240.77749 -90.684189 -330.57258 0 30013 -330.57362 -330.57362 21.610102 32.849108 31.054487 0.92671301 -330.57362 0 Loop time of 0.0525022 on 1 procs for 10 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.572583565 -330.573615003 -330.573615003 Force two-norm initial, final = 0.358512 0.0768445 Force max component initial, final = 0.298348 0.0406917 Final line search alpha, max atom move = 1.04391e-06 4.24787e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030604 | 0.030604 | 0.030604 | 0.0 | 58.29 Neigh | 0.018942 | 0.018942 | 0.018942 | 0.0 | 36.08 Comm | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.07 Other | | 0.002044 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 30013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30013 -330.58079 -330.58079 -29.711276 158.16108 -164.12578 -83.169133 -330.58079 0 30015 -330.58084 -330.58084 77.285734 102.73613 47.353581 81.767492 -330.58084 0 Loop time of 0.0328541 on 1 procs for 2 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.580794322 -330.580844616 -330.580844616 Force two-norm initial, final = 0.307039 0.183781 Force max component initial, final = 0.203349 0.127252 Final line search alpha, max atom move = 2.07275e-07 2.63761e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030483 | 0.030483 | 0.030483 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053 | 0.00053 | 0.00053 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.001818 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30015 -330.57215 -330.57215 133.73287 324.60812 -101.6372 178.2277 -330.57215 0 30029 -330.57277 -330.57277 50.865363 106.57582 13.430536 32.589738 -330.57277 0 Loop time of 0.0723941 on 1 procs for 14 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.572147769 -330.572770113 -330.572770113 Force two-norm initial, final = 0.478615 0.141349 Force max component initial, final = 0.402143 0.132013 Final line search alpha, max atom move = 4.69428e-07 6.19706e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037426 | 0.037426 | 0.037426 | 0.0 | 51.70 Neigh | 0.022451 | 0.022451 | 0.022451 | 0.0 | 31.01 Comm | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.04 Other | | 0.01144 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3670 ave 3670 max 3670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30029 -330.54283 -330.54283 211.98683 395.34718 -93.850758 334.46405 -330.54283 0 30042 -330.54376 -330.54376 34.44961 7.4562764 24.173116 71.719437 -330.54376 0 Loop time of 0.0513098 on 1 procs for 13 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.542827456 -330.543761889 -330.543761889 Force two-norm initial, final = 0.662795 0.0957889 Force max component initial, final = 0.489817 0.0888611 Final line search alpha, max atom move = 8.33379e-07 7.40549e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04229 | 0.04229 | 0.04229 | 0.0 | 82.42 Neigh | 0.005672 | 0.005672 | 0.005672 | 0.0 | 11.05 Comm | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.002217 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30042 -330.49091 -330.49091 269.34914 284.78511 -43.982973 567.24527 -330.49091 0 30080 -330.49368 -330.49368 12.842422 5.7956291 4.5229813 28.208655 -330.49368 0 Loop time of 0.0656309 on 1 procs for 38 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.490911626 -330.493681044 -330.493681044 Force two-norm initial, final = 0.811991 0.0390882 Force max component initial, final = 0.702912 0.0349522 Final line search alpha, max atom move = 7.62939e-06 2.66664e-07 Iterations, force evaluations = 38 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044029 | 0.044029 | 0.044029 | 0.0 | 67.09 Neigh | 0.014609 | 0.014609 | 0.014609 | 0.0 | 22.26 Comm | 0.0025523 | 0.0025523 | 0.0025523 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.09 Other | | 0.004385 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 34 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 : 30080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30080 -330.42055 -330.42055 288.55022 212.16679 -31.521217 685.0051 -330.42055 0 30100 -330.42472 -330.42472 49.841735 66.54606 12.194607 70.784539 -330.42472 0 30102 -330.42472 -330.42472 7.8734078 19.494989 -5.7900768 9.9153112 -330.42472 0 Loop time of 0.049365 on 1 procs for 22 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.420548826 -330.424720602 -330.424720602 Force two-norm initial, final = 0.920553 0.0496046 Force max component initial, final = 0.849048 0.0241708 Final line search alpha, max atom move = 3.15645e-06 7.62939e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032965 | 0.032965 | 0.032965 | 0.0 | 66.78 Neigh | 0.010956 | 0.010956 | 0.010956 | 0.0 | 22.19 Comm | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 3.63 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003586 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 25 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 : 30102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30102 -330.33537 -330.33537 302.41831 133.45008 -16.115471 789.92032 -330.33537 0 30125 -330.34162 -330.34162 34.207939 41.323622 57.178254 4.1219396 -330.34162 0 Loop time of 0.138402 on 1 procs for 23 steps with 116 atoms 34.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.335370756 -330.341622582 -330.341622582 Force two-norm initial, final = 1.03052 0.101088 Force max component initial, final = 0.97936 0.0709202 Final line search alpha, max atom move = 7.33425e-07 5.20146e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078495 | 0.078495 | 0.078495 | 0.0 | 56.71 Neigh | 0.054888 | 0.054888 | 0.054888 | 0.0 | 39.66 Comm | 0.0017953 | 0.0017953 | 0.0017953 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Other | | 0.003174 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 30 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 : 30125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30125 -330.24178 -330.24178 332.21281 64.792124 67.156962 864.68934 -330.24178 0 30179 -330.25304 -330.25304 24.109093 45.964216 14.178063 12.185 -330.25304 0 Loop time of 0.188278 on 1 procs for 54 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.241775767 -330.253040131 -330.253040131 Force two-norm initial, final = 1.12184 0.0655276 Force max component initial, final = 1.07235 0.057035 Final line search alpha, max atom move = 2.2396e-06 1.27736e-07 Iterations, force evaluations = 54 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1264 | 0.1264 | 0.1264 | 0.0 | 67.14 Neigh | 0.052293 | 0.052293 | 0.052293 | 0.0 | 27.77 Comm | 0.0032549 | 0.0032549 | 0.0032549 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.05 Other | | 0.006242 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 47 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 : 30179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30179 -330.15249 -330.15249 311.77782 0.97093732 41.183906 893.17863 -330.15249 0 30200 -330.15955 -330.15955 40.851865 22.066334 48.596197 51.893065 -330.15955 0 30232 -330.16067 -330.16067 64.240895 97.646185 12.036196 83.040303 -330.16067 0 Loop time of 0.196494 on 1 procs for 53 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.152492593 -330.160671431 -330.160671431 Force two-norm initial, final = 1.15091 0.162718 Force max component initial, final = 1.10803 0.121206 Final line search alpha, max atom move = 2.93373e-07 3.55586e-08 Iterations, force evaluations = 53 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15421 | 0.15421 | 0.15421 | 0.0 | 78.48 Neigh | 0.031293 | 0.031293 | 0.031293 | 0.0 | 15.93 Comm | 0.0034862 | 0.0034862 | 0.0034862 | 0.0 | 1.77 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.05 Other | | 0.007396 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 39 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30232 -330.06191 -330.06191 342.01811 14.411763 46.46453 965.17803 -330.06191 0 30300 -330.07263 -330.07263 -8.6521465 -22.787353 12.178438 -15.347525 -330.07263 0 30310 -330.07282 -330.07282 61.026461 104.02937 20.780896 58.269119 -330.07282 0 Loop time of 0.271698 on 1 procs for 78 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.061913015 -330.072820537 -330.072820537 Force two-norm initial, final = 1.24007 0.154658 Force max component initial, final = 1.19768 0.129169 Final line search alpha, max atom move = 3.44019e-07 4.44367e-08 Iterations, force evaluations = 78 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19454 | 0.19454 | 0.19454 | 0.0 | 71.60 Neigh | 0.061888 | 0.061888 | 0.061888 | 0.0 | 22.78 Comm | 0.0052769 | 0.0052769 | 0.0052769 | 0.0 | 1.94 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Other | | 0.00985 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 66 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 : 30310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30310 -329.98372 -329.98372 333.65217 35.747613 58.938951 906.26995 -329.98372 0 30376 -329.99117 -329.99117 19.954048 11.712204 16.129142 32.020799 -329.99117 0 Loop time of 0.256867 on 1 procs for 66 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.983724332 -329.991168354 -329.991168354 Force two-norm initial, final = 1.16634 0.0610758 Force max component initial, final = 1.12496 0.0397419 Final line search alpha, max atom move = 1.87284e-06 7.44304e-08 Iterations, force evaluations = 66 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15359 | 0.15359 | 0.15359 | 0.0 | 59.79 Neigh | 0.057657 | 0.057657 | 0.057657 | 0.0 | 22.45 Comm | 0.020421 | 0.020421 | 0.020421 | 0.0 | 7.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Other | | 0.02509 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30376 -329.99122 -329.99122 19.830904 11.670396 16.211515 31.6108 -329.99122 0 30377 -329.99122 -329.99122 19.830904 11.670396 16.211515 31.6108 -329.99122 0 Loop time of 0.0303261 on 1 procs for 1 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.991217868 -329.991217868 -329.991217868 Force two-norm initial, final = 0.0608065 0.0608065 Force max component initial, final = 0.0392545 0.0392545 Final line search alpha, max atom move = 1.94357e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027187 | 0.027187 | 0.027187 | 0.0 | 89.65 Neigh | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 3.46 Comm | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Other | | 0.001543 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30377 -329.91681 -329.91681 286.59485 -9.4860354 53.544121 815.72647 -329.91681 0 30400 -329.92104 -329.92104 1.0223858 -12.314203 23.648126 -8.2667651 -329.92104 0 30419 -329.92205 -329.92205 22.412194 7.4708221 29.220937 30.544822 -329.92205 0 Loop time of 0.171235 on 1 procs for 42 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.916809381 -329.92205097 -329.92205097 Force two-norm initial, final = 1.04379 0.0588564 Force max component initial, final = 1.01297 0.0379237 Final line search alpha, max atom move = 2.01177e-06 7.62939e-08 Iterations, force evaluations = 42 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10922 | 0.10922 | 0.10922 | 0.0 | 63.79 Neigh | 0.052916 | 0.052916 | 0.052916 | 0.0 | 30.90 Comm | 0.0033448 | 0.0033448 | 0.0033448 | 0.0 | 1.95 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.04 Other | | 0.005669 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 50 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 : 30419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30419 -329.8619 -329.8619 268.17828 10.629767 62.068088 731.83699 -329.8619 0 30496 -329.86794 -329.86794 41.046825 -17.715165 91.904144 48.951496 -329.86794 0 Loop time of 0.29567 on 1 procs for 77 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.861899231 -329.867940736 -329.867940736 Force two-norm initial, final = 0.939362 0.135839 Force max component initial, final = 0.909119 0.114214 Final line search alpha, max atom move = 4.30239e-07 4.91396e-08 Iterations, force evaluations = 77 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16743 | 0.16743 | 0.16743 | 0.0 | 56.63 Neigh | 0.097369 | 0.097369 | 0.097369 | 0.0 | 32.93 Comm | 0.0054786 | 0.0054786 | 0.0054786 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.04 Other | | 0.02528 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 78 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 : 30496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30496 -329.82399 -329.82399 237.713 -20.746586 116.81529 617.07031 -329.82399 0 30500 -329.82436 -329.82436 -164.56537 -316.24558 -369.34866 191.89814 -329.82436 0 30505 -329.82617 -329.82617 6.4778724 -4.3211801 -1.1592597 24.914057 -329.82617 0 Loop time of 0.054853 on 1 procs for 9 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.823991622 -329.826166681 -329.826166681 Force two-norm initial, final = 0.803668 0.0678856 Force max component initial, final = 0.766798 0.0309558 Final line search alpha, max atom move = 1.90735e-06 5.90434e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046264 | 0.046264 | 0.046264 | 0.0 | 84.34 Neigh | 0.0053811 | 0.0053811 | 0.0053811 | 0.0 | 9.81 Comm | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 1.87 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.04 Other | | 0.002137 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 13 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 : 30505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30505 -329.79378 -329.79378 149.18233 -29.137873 13.121901 463.56296 -329.79378 0 30521 -329.79652 -329.79652 1.8626607 -5.3384299 -42.415789 53.342201 -329.79652 0 Loop time of 0.087641 on 1 procs for 16 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.79377827 -329.796524726 -329.796524726 Force two-norm initial, final = 0.598586 0.0969338 Force max component initial, final = 0.576211 0.0663019 Final line search alpha, max atom move = 1.15071e-06 7.62939e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040275 | 0.040275 | 0.040275 | 0.0 | 45.95 Neigh | 0.042896 | 0.042896 | 0.042896 | 0.0 | 48.94 Comm | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Other | | 0.00277 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 26 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 : 30521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30521 -329.77512 -329.77512 88.11498 -45.280351 -38.721254 348.34654 -329.77512 0 30571 -329.77721 -329.77721 27.062367 4.8303893 42.14057 34.216141 -329.77721 0 Loop time of 0.195265 on 1 procs for 50 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.775115867 -329.777212525 -329.777212525 Force two-norm initial, final = 0.452382 0.0717953 Force max component initial, final = 0.433085 0.0524011 Final line search alpha, max atom move = 1.45596e-06 7.62939e-08 Iterations, force evaluations = 50 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11728 | 0.11728 | 0.11728 | 0.0 | 60.06 Neigh | 0.055374 | 0.055374 | 0.055374 | 0.0 | 28.36 Comm | 0.0037339 | 0.0037339 | 0.0037339 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.05 Other | | 0.01878 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30571 -329.76466 -329.76466 68.881597 -34.67944 38.713144 202.61109 -329.76466 0 30600 -329.76511 -329.76511 -3.6367468 -19.185822 -39.018684 47.294266 -329.76511 0 30601 -329.76511 -329.76511 -3.6367468 -19.185822 -39.018684 47.294266 -329.76511 0 Loop time of 0.145351 on 1 procs for 30 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.764661432 -329.765108424 -329.765108424 Force two-norm initial, final = 0.263851 0.093079 Force max component initial, final = 0.251924 0.0588052 Final line search alpha, max atom move = 1.29206e-06 7.598e-08 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09235 | 0.09235 | 0.09235 | 0.0 | 63.54 Neigh | 0.045419 | 0.045419 | 0.045419 | 0.0 | 31.25 Comm | 0.0027261 | 0.0027261 | 0.0027261 | 0.0 | 1.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.04 Other | | 0.004778 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30601 -329.75968 -329.75968 11.453392 -39.781286 -43.57285 117.71431 -329.75968 0 30624 -329.76001 -329.76001 6.0477722 8.6500278 5.4137918 4.0794971 -329.76001 0 Loop time of 0.116256 on 1 procs for 23 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.759676888 -329.76001098 -329.76001098 Force two-norm initial, final = 0.174657 0.0208941 Force max component initial, final = 0.146377 0.0107569 Final line search alpha, max atom move = 1.52588e-05 1.64137e-07 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080209 | 0.080209 | 0.080209 | 0.0 | 68.99 Neigh | 0.029957 | 0.029957 | 0.029957 | 0.0 | 25.77 Comm | 0.0021567 | 0.0021567 | 0.0021567 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.04 Other | | 0.003891 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 30 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 : 30624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30624 -329.76118 -329.76118 3.050996 17.152656 2.8075213 -10.807189 -329.76118 0 30625 -329.76118 -329.76118 3.050996 17.152656 2.8075213 -10.807189 -329.76118 0 Loop time of 0.0452149 on 1 procs for 1 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.7611845 -329.7611845 -329.7611845 Force two-norm initial, final = 0.0309336 0.0309336 Force max component initial, final = 0.0213296 0.0213296 Final line search alpha, max atom move = 7.1538e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043174 | 0.043174 | 0.043174 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.001539 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30625 -329.76882 -329.76882 -18.3969 52.534769 1.743655 -109.46913 -329.76882 0 30633 -329.76892 -329.76892 25.147169 52.52762 21.791648 1.1222398 -329.76892 0 Loop time of 0.027395 on 1 procs for 8 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.768816576 -329.768923504 -329.768923504 Force two-norm initial, final = 0.156325 0.0723044 Force max component initial, final = 0.136127 0.0653139 Final line search alpha, max atom move = 2.04956e-06 1.33865e-07 Iterations, force evaluations = 8 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021441 | 0.021441 | 0.021441 | 0.0 | 78.27 Neigh | 0.0029883 | 0.0029883 | 0.0029883 | 0.0 | 10.91 Comm | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002095 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 30633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30633 -329.78325 -329.78325 -25.243812 99.838119 18.251279 -193.82084 -329.78325 0 30636 -329.7833 -329.7833 16.462174 26.419977 9.3277583 13.638786 -329.7833 0 Loop time of 0.023175 on 1 procs for 3 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.783246622 -329.783297337 -329.783297337 Force two-norm initial, final = 0.278641 0.0706341 Force max component initial, final = 0.241006 0.0328466 Final line search alpha, max atom move = 2.32273e-06 7.62939e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01943 | 0.01943 | 0.01943 | 0.0 | 83.84 Neigh | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 4.81 Comm | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.001931 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30636 -329.8042 -329.8042 -71.480895 67.493866 -0.8819485 -281.0546 -329.8042 0 30651 -329.80611 -329.80611 34.214431 -4.0264917 51.090978 55.578806 -329.80611 0 Loop time of 0.048239 on 1 procs for 15 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.804196364 -329.806107912 -329.806107912 Force two-norm initial, final = 0.387563 0.100758 Force max component initial, final = 0.349462 0.0691096 Final line search alpha, max atom move = 6.40737e-07 4.42811e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033089 | 0.033089 | 0.033089 | 0.0 | 68.59 Neigh | 0.0098279 | 0.0098279 | 0.0098279 | 0.0 | 20.37 Comm | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.003541 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 30651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30651 -329.8365 -329.8365 -108.37249 14.41014 29.928008 -369.45562 -329.8365 0 30687 -329.83848 -329.83848 8.0797043 6.5566032 5.3519704 12.330539 -329.83848 0 Loop time of 0.0862031 on 1 procs for 36 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.836495633 -329.838475004 -329.838475004 Force two-norm initial, final = 0.478739 0.0330197 Force max component initial, final = 0.459295 0.0153304 Final line search alpha, max atom move = 7.3032e-06 1.11961e-07 Iterations, force evaluations = 36 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053471 | 0.053471 | 0.053471 | 0.0 | 62.03 Neigh | 0.023772 | 0.023772 | 0.023772 | 0.0 | 27.58 Comm | 0.0032566 | 0.0032566 | 0.0032566 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.08 Other | | 0.005635 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 46 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 : 30687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30687 -329.87907 -329.87907 -185.65732 -1.9564187 -25.520842 -529.4947 -329.87907 0 30700 -329.88151 -329.88151 -18.999499 -16.467147 -102.71599 62.184638 -329.88151 0 30716 -329.8824 -329.8824 47.151667 42.667927 28.770834 70.01624 -329.8824 0 Loop time of 0.065331 on 1 procs for 29 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.879069176 -329.882399717 -329.882399717 Force two-norm initial, final = 0.678991 0.112899 Force max component initial, final = 0.658126 0.0870349 Final line search alpha, max atom move = 6.71853e-07 5.84746e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043915 | 0.043915 | 0.043915 | 0.0 | 67.22 Neigh | 0.014397 | 0.014397 | 0.014397 | 0.0 | 22.04 Comm | 0.0023353 | 0.0023353 | 0.0023353 | 0.0 | 3.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.08 Other | | 0.004614 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30716 -329.9342 -329.9342 -184.59568 22.963351 -9.0529597 -567.69743 -329.9342 0 30791 -329.94117 -329.94117 23.64454 10.265709 26.840526 33.827385 -329.94117 0 Loop time of 0.238312 on 1 procs for 75 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.934199217 -329.941172388 -329.941172388 Force two-norm initial, final = 0.738308 0.0566626 Force max component initial, final = 0.70538 0.0420356 Final line search alpha, max atom move = 2.74399e-06 1.15345e-07 Iterations, force evaluations = 75 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17851 | 0.17851 | 0.17851 | 0.0 | 74.91 Neigh | 0.032717 | 0.032717 | 0.032717 | 0.0 | 13.73 Comm | 0.0051336 | 0.0051336 | 0.0051336 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.05 Other | | 0.02184 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30791 -330.00645 -330.00645 -228.29424 17.664569 -15.050577 -687.4967 -330.00645 0 30800 -330.01011 -330.01011 104.95361 113.59566 81.188159 120.077 -330.01011 0 30814 -330.0117 -330.0117 14.059795 9.6129668 6.3229385 26.243479 -330.0117 0 Loop time of 0.11585 on 1 procs for 23 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.00645416 -330.011696873 -330.011696873 Force two-norm initial, final = 0.884705 0.0602147 Force max component initial, final = 0.853935 0.0326031 Final line search alpha, max atom move = 2.92933e-06 9.55054e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070698 | 0.070698 | 0.070698 | 0.0 | 61.03 Neigh | 0.038615 | 0.038615 | 0.038615 | 0.0 | 33.33 Comm | 0.0021877 | 0.0021877 | 0.0021877 | 0.0 | 1.89 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Other | | 0.004282 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30814 -330.08575 -330.08575 -240.44238 49.732091 -35.92277 -735.13645 -330.08575 0 30858 -330.09434 -330.09434 46.270773 55.582512 57.069257 26.16055 -330.09434 0 Loop time of 0.196936 on 1 procs for 44 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.085748955 -330.094341653 -330.094341653 Force two-norm initial, final = 0.949771 0.134588 Force max component initial, final = 0.912773 0.0708335 Final line search alpha, max atom move = 5.38544e-07 3.8147e-08 Iterations, force evaluations = 44 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10284 | 0.10284 | 0.10284 | 0.0 | 52.22 Neigh | 0.068175 | 0.068175 | 0.068175 | 0.0 | 34.62 Comm | 0.0037155 | 0.0037155 | 0.0037155 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.04 Other | | 0.02212 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 54 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 : 30858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30858 -330.17302 -330.17302 -214.67251 94.77135 18.184114 -756.97299 -330.17302 0 30894 -330.18264 -330.18264 12.189882 12.557014 44.145173 -20.13254 -330.18264 0 Loop time of 0.14051 on 1 procs for 36 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.173015732 -330.182635362 -330.182635362 Force two-norm initial, final = 1.00017 0.071227 Force max component initial, final = 0.939511 0.0547738 Final line search alpha, max atom move = 1.3473e-06 7.37966e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085838 | 0.085838 | 0.085838 | 0.0 | 61.09 Neigh | 0.034531 | 0.034531 | 0.034531 | 0.0 | 24.58 Comm | 0.0027819 | 0.0027819 | 0.0027819 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.05 Other | | 0.01729 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 38 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 : 30894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30894 -330.26375 -330.26375 -266.27352 8.7222933 13.446356 -820.9892 -330.26375 0 30900 -330.26864 -330.26864 273.95128 302.27423 606.15143 -86.571829 -330.26864 0 30943 -330.27315 -330.27315 74.435987 72.222063 68.493464 82.592433 -330.27315 0 Loop time of 0.200857 on 1 procs for 49 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.263746765 -330.273149601 -330.273149601 Force two-norm initial, final = 1.0531 0.185742 Force max component initial, final = 1.0186 0.102503 Final line search alpha, max atom move = 2.19677e-07 2.25176e-08 Iterations, force evaluations = 49 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12371 | 0.12371 | 0.12371 | 0.0 | 61.59 Neigh | 0.054543 | 0.054543 | 0.054543 | 0.0 | 27.16 Comm | 0.0035825 | 0.0035825 | 0.0035825 | 0.0 | 1.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Other | | 0.01891 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30943 -330.35262 -330.35262 -220.68329 -4.8737315 53.580564 -710.75671 -330.35262 0 30986 -330.36281 -330.36281 10.552036 20.924485 11.94333 -1.2117087 -330.36281 0 Loop time of 0.142072 on 1 procs for 43 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.352618284 -330.362808289 -330.362808289 Force two-norm initial, final = 0.917064 0.0585837 Force max component initial, final = 0.881448 0.025935 Final line search alpha, max atom move = 2.66594e-06 6.9141e-08 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11014 | 0.11014 | 0.11014 | 0.0 | 77.52 Neigh | 0.023977 | 0.023977 | 0.023977 | 0.0 | 16.88 Comm | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.05 Other | | 0.005479 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 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 : 30986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30986 -330.43476 -330.43476 -288.92094 -143.66223 20.232014 -743.3326 -330.43476 0 31000 -330.44099 -330.44099 -32.786036 -23.970501 -14.815981 -59.571627 -330.44099 0 31073 -330.44726 -330.44726 3.2117235 -2.2532723 -4.0117383 15.900181 -330.44726 0 Loop time of 0.280103 on 1 procs for 87 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.434758758 -330.447263938 -330.447263938 Force two-norm initial, final = 0.977381 0.0323064 Force max component initial, final = 0.921554 0.0197183 Final line search alpha, max atom move = 7.73838e-06 1.52588e-07 Iterations, force evaluations = 87 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16691 | 0.16691 | 0.16691 | 0.0 | 59.59 Neigh | 0.074122 | 0.074122 | 0.074122 | 0.0 | 26.46 Comm | 0.017262 | 0.017262 | 0.017262 | 0.0 | 6.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Other | | 0.02167 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 73 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 : 31073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31073 -330.50923 -330.50923 -286.66123 -255.7015 38.983396 -643.26558 -330.50923 0 31099 -330.51361 -330.51361 25.120304 24.408469 35.771491 15.180953 -330.51361 0 Loop time of 0.0788019 on 1 procs for 26 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.509232866 -330.513611298 -330.513611298 Force two-norm initial, final = 0.886437 0.0702287 Force max component initial, final = 0.797202 0.0443075 Final line search alpha, max atom move = 1.80418e-06 7.99388e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04247 | 0.04247 | 0.04247 | 0.0 | 53.89 Neigh | 0.013698 | 0.013698 | 0.013698 | 0.0 | 17.38 Comm | 0.0023134 | 0.0023134 | 0.0023134 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.07 Other | | 0.02027 | | | 25.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31099 -330.55665 -330.55665 -211.45815 -280.46212 117.45877 -471.37111 -330.55665 0 31100 -330.55681 -330.55681 155.72349 98.656003 336.50955 32.004925 -330.55681 0 31119 -330.56012 -330.56012 27.375947 71.23728 -29.713927 40.604487 -330.56012 0 Loop time of 0.0525999 on 1 procs for 20 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.556652366 -330.56011738 -330.56011738 Force two-norm initial, final = 0.721348 0.126702 Force max component initial, final = 0.583975 0.0882536 Final line search alpha, max atom move = 4.32243e-07 3.8147e-08 Iterations, force evaluations = 20 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036825 | 0.036825 | 0.036825 | 0.0 | 70.01 Neigh | 0.010098 | 0.010098 | 0.010098 | 0.0 | 19.20 Comm | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 3.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.003807 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31119 -330.58288 -330.58288 -116.30978 -223.85751 105.9004 -230.97224 -330.58288 0 31147 -330.58512 -330.58512 88.297945 59.8938 111.58169 93.418349 -330.58512 0 Loop time of 0.0642869 on 1 procs for 28 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.58287765 -330.585118638 -330.585118638 Force two-norm initial, final = 0.440049 0.215186 Force max component initial, final = 0.286076 0.138149 Final line search alpha, max atom move = 1.27672e-07 1.76377e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044358 | 0.044358 | 0.044358 | 0.0 | 69.00 Neigh | 0.012715 | 0.012715 | 0.012715 | 0.0 | 19.78 Comm | 0.0022511 | 0.0022511 | 0.0022511 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.08 Other | | 0.004912 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 31147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31147 -330.58787 -330.58787 69.495078 -171.13721 319.93063 59.691815 -330.58787 0 31163 -330.58864 -330.58864 40.408754 39.099242 59.112001 23.01502 -330.58864 0 Loop time of 0.0341311 on 1 procs for 16 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.587872995 -330.588638606 -330.588638606 Force two-norm initial, final = 0.462558 0.100509 Force max component initial, final = 0.396174 0.0731764 Final line search alpha, max atom move = 8.10997e-07 5.93458e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028013 | 0.028013 | 0.028013 | 0.0 | 82.07 Neigh | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 6.10 Comm | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002976 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31163 -330.57405 -330.57405 145.01039 -83.593517 309.54621 209.07847 -330.57405 0 31172 -330.57456 -330.57456 44.372245 4.5738212 110.19394 18.348974 -330.57456 0 Loop time of 0.030477 on 1 procs for 9 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.574046085 -330.574563087 -330.574563087 Force two-norm initial, final = 0.482159 0.144328 Force max component initial, final = 0.383324 0.136447 Final line search alpha, max atom move = 5.04638e-07 6.88563e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023393 | 0.023393 | 0.023393 | 0.0 | 76.76 Neigh | 0.0036092 | 0.0036092 | 0.0036092 | 0.0 | 11.84 Comm | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.002486 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 31172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31172 -330.54868 -330.54868 229.39678 -50.499181 379.40483 359.28469 -330.54868 0 31198 -330.55004 -330.55004 30.61422 62.079686 70.199825 -40.436853 -330.55004 0 Loop time of 0.0604098 on 1 procs for 26 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.54868293 -330.55004414 -330.55004414 Force two-norm initial, final = 0.658306 0.127951 Force max component initial, final = 0.469878 0.0869371 Final line search alpha, max atom move = 4.38788e-07 3.8147e-08 Iterations, force evaluations = 26 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041688 | 0.041688 | 0.041688 | 0.0 | 69.01 Neigh | 0.01215 | 0.01215 | 0.01215 | 0.0 | 20.11 Comm | 0.002177 | 0.002177 | 0.002177 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.08 Other | | 0.004347 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 31198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31198 -330.51863 -330.51863 243.12924 21.709411 330.31536 377.36294 -330.51863 0 31200 -330.5187 -330.5187 -34.773124 3.6159588 -27.90938 -80.025952 -330.5187 0 31213 -330.52002 -330.52002 86.435029 147.96347 76.309989 35.031626 -330.52002 0 Loop time of 0.0460031 on 1 procs for 15 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.518626205 -330.520016325 -330.520016325 Force two-norm initial, final = 0.636237 0.213905 Force max component initial, final = 0.46744 0.18336 Final line search alpha, max atom move = 2.08044e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031354 | 0.031354 | 0.031354 | 0.0 | 68.16 Neigh | 0.0094004 | 0.0094004 | 0.0094004 | 0.0 | 20.43 Comm | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 3.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.003567 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31213 -330.48764 -330.48764 288.49806 94.782712 307.09054 463.62092 -330.48764 0 31236 -330.49006 -330.49006 12.293166 1.9518103 21.832887 13.0948 -330.49006 0 Loop time of 0.0499189 on 1 procs for 23 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.487638692 -330.490060469 -330.490060469 Force two-norm initial, final = 0.715381 0.0439049 Force max component initial, final = 0.574378 0.0270544 Final line search alpha, max atom move = 5.64004e-06 1.52588e-07 Iterations, force evaluations = 23 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036943 | 0.036943 | 0.036943 | 0.0 | 74.01 Neigh | 0.007267 | 0.007267 | 0.007267 | 0.0 | 14.56 Comm | 0.0016665 | 0.0016665 | 0.0016665 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003998 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31236 -330.46178 -330.46178 182.10513 -57.736139 206.80062 397.25092 -330.46178 0 31271 -330.46375 -330.46375 38.921548 35.059449 58.486193 23.219002 -330.46375 0 Loop time of 0.0607111 on 1 procs for 35 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.461784032 -330.463751465 -330.463751465 Force two-norm initial, final = 0.57372 0.0943329 Force max component initial, final = 0.492288 0.0724881 Final line search alpha, max atom move = 1.22565e-06 8.88448e-08 Iterations, force evaluations = 35 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042195 | 0.042195 | 0.042195 | 0.0 | 69.50 Neigh | 0.011918 | 0.011918 | 0.011918 | 0.0 | 19.63 Comm | 0.0022132 | 0.0022132 | 0.0022132 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.10 Other | | 0.004324 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 28 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 : 31271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31271 -330.44286 -330.44286 168.98364 -14.959172 191.36981 330.54028 -330.44286 0 31285 -330.44356 -330.44356 27.216594 6.8715421 13.896362 60.881879 -330.44356 0 Loop time of 0.035593 on 1 procs for 14 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.442859029 -330.443558063 -330.443558063 Force two-norm initial, final = 0.480042 0.0830372 Force max component initial, final = 0.40968 0.0754559 Final line search alpha, max atom move = 1.46908e-06 1.10851e-07 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023431 | 0.023431 | 0.023431 | 0.0 | 65.83 Neigh | 0.008568 | 0.008568 | 0.008568 | 0.0 | 24.07 Comm | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002302 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 31285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31285 -330.4313 -330.4313 116.94201 -21.66979 93.941628 278.55419 -330.4313 0 31299 -330.43193 -330.43193 11.646229 -5.5593114 7.9037512 32.594249 -330.43193 0 Loop time of 0.0537341 on 1 procs for 14 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431303313 -330.431929551 -330.431929551 Force two-norm initial, final = 0.372316 0.0559581 Force max component initial, final = 0.345297 0.0404011 Final line search alpha, max atom move = 2.57324e-06 1.03962e-07 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039405 | 0.039405 | 0.039405 | 0.0 | 73.33 Neigh | 0.0096169 | 0.0096169 | 0.0096169 | 0.0 | 17.90 Comm | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.003113 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 31299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31299 -330.42957 -330.42957 61.315895 -1.9201002 33.555384 152.3124 -330.42957 0 31300 -330.42957 -330.42957 -21.913886 -60.499108 -37.34721 32.10466 -330.42957 0 31302 -330.42958 -330.42958 25.916587 24.435698 27.623412 25.69065 -330.42958 0 Loop time of 0.0285239 on 1 procs for 3 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.429568937 -330.429576523 -330.429576523 Force two-norm initial, final = 0.199997 0.0752036 Force max component initial, final = 0.188828 0.0342476 Final line search alpha, max atom move = 1.29799e-06 4.4453e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021957 | 0.021957 | 0.021957 | 0.0 | 76.98 Neigh | 0.0032618 | 0.0032618 | 0.0032618 | 0.0 | 11.44 Comm | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 3.19 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002346 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31302 -330.43703 -330.43703 35.83141 61.094506 -0.80763486 47.207359 -330.43703 0 31303 -330.43703 -330.43703 35.83141 61.094506 -0.80763486 47.207359 -330.43703 0 Loop time of 0.0216241 on 1 procs for 1 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.437028526 -330.437028526 -330.437028526 Force two-norm initial, final = 0.104565 0.104565 Force max component initial, final = 0.0757439 0.0757439 Final line search alpha, max atom move = 1.00726e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018451 | 0.018451 | 0.018451 | 0.0 | 85.33 Neigh | 0.001096 | 0.001096 | 0.001096 | 0.0 | 5.07 Comm | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001548 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659 ave 3659 max 3659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31303 -330.45321 -330.45321 3.9009997 121.81678 -81.247943 -28.865837 -330.45321 0 31320 -330.45353 -330.45353 21.027686 0.30449549 43.953071 18.825491 -330.45353 0 Loop time of 0.041923 on 1 procs for 17 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.453214589 -330.453525578 -330.453525578 Force two-norm initial, final = 0.188981 0.0671846 Force max component initial, final = 0.151026 0.0545003 Final line search alpha, max atom move = 1.39988e-06 7.62939e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029795 | 0.029795 | 0.029795 | 0.0 | 71.07 Neigh | 0.0075135 | 0.0075135 | 0.0075135 | 0.0 | 17.92 Comm | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003109 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 31320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31320 -330.47596 -330.47596 -55.371975 65.624701 -83.849778 -147.89085 -330.47596 0 31336 -330.47644 -330.47644 5.2993954 -0.35427734 -4.7637678 21.016231 -330.47644 0 Loop time of 0.049262 on 1 procs for 16 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.475960705 -330.476443993 -330.476443993 Force two-norm initial, final = 0.243841 0.0357962 Force max component initial, final = 0.183349 0.0260567 Final line search alpha, max atom move = 5.85599e-06 1.52588e-07 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034052 | 0.034052 | 0.034052 | 0.0 | 69.12 Neigh | 0.0095856 | 0.0095856 | 0.0095856 | 0.0 | 19.46 Comm | 0.0017366 | 0.0017366 | 0.0017366 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.003842 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 31336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31336 -330.50266 -330.50266 -112.52661 55.491917 -175.22962 -217.84213 -330.50266 0 31348 -330.50325 -330.50325 31.410342 19.558231 33.370741 41.302054 -330.50325 0 Loop time of 0.0400062 on 1 procs for 12 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.502662372 -330.503251665 -330.503251665 Force two-norm initial, final = 0.364623 0.0764061 Force max component initial, final = 0.270054 0.051202 Final line search alpha, max atom move = 1.49006e-06 7.62939e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027694 | 0.027694 | 0.027694 | 0.0 | 69.22 Neigh | 0.0076334 | 0.0076334 | 0.0076334 | 0.0 | 19.08 Comm | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.10 Other | | 0.003159 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 31348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31348 -330.52972 -330.52972 -117.00312 55.451947 -168.86932 -237.59199 -330.52972 0 31359 -330.5308 -330.5308 6.470365 -23.82637 19.240645 23.99682 -330.5308 0 Loop time of 0.0288901 on 1 procs for 11 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.529717968 -330.530800261 -330.530800261 Force two-norm initial, final = 0.38623 0.0658293 Force max component initial, final = 0.294495 0.0297455 Final line search alpha, max atom move = 2.42533e-06 7.21427e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020908 | 0.020908 | 0.020908 | 0.0 | 72.37 Neigh | 0.0049069 | 0.0049069 | 0.0049069 | 0.0 | 16.98 Comm | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002043 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31359 -330.55468 -330.55468 -150.05627 2.7170667 -202.58851 -250.29737 -330.55468 0 31370 -330.5558 -330.5558 38.810695 5.1106708 36.444392 74.877024 -330.5558 0 Loop time of 0.0359159 on 1 procs for 11 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.554678312 -330.555797963 -330.555797963 Force two-norm initial, final = 0.413161 0.113971 Force max component initial, final = 0.310204 0.0927988 Final line search alpha, max atom move = 5.68997e-07 5.28022e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026559 | 0.026559 | 0.026559 | 0.0 | 73.95 Neigh | 0.005403 | 0.005403 | 0.005403 | 0.0 | 15.04 Comm | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002765 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 31370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31370 -330.57346 -330.57346 -87.64586 56.926348 -184.45831 -135.40562 -330.57346 0 31389 -330.57452 -330.57452 104.43839 66.831505 101.83542 144.64825 -330.57452 0 Loop time of 0.04795 on 1 procs for 19 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.573459999 -330.57452123 -330.57452123 Force two-norm initial, final = 0.305324 0.239088 Force max component initial, final = 0.228564 0.179226 Final line search alpha, max atom move = 1.91381e-07 3.43004e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034504 | 0.034504 | 0.034504 | 0.0 | 71.96 Neigh | 0.008002 | 0.008002 | 0.008002 | 0.0 | 16.69 Comm | 0.001611 | 0.001611 | 0.001611 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.003795 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 15 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 : 31389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31389 -330.58159 -330.58159 55.608621 200.88636 -98.344977 64.284477 -330.58159 0 31398 -330.58185 -330.58185 42.60445 79.445926 47.250779 1.1166457 -330.58185 0 Loop time of 0.028223 on 1 procs for 9 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.581586347 -330.581852637 -330.581852637 Force two-norm initial, final = 0.29027 0.120604 Force max component initial, final = 0.248874 0.0984093 Final line search alpha, max atom move = 6.94189e-07 6.83146e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022483 | 0.022483 | 0.022483 | 0.0 | 79.66 Neigh | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 8.85 Comm | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.12 Other | | 0.002333 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 31398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31398 -330.57234 -330.57234 102.77087 309.09382 -105.1626 104.3814 -330.57234 0 31400 -330.57237 -330.57237 69.2262 118.34622 21.230115 68.102263 -330.57237 0 31401 -330.57237 -330.57237 69.2262 118.34622 21.230115 68.102263 -330.57237 0 Loop time of 0.0242569 on 1 procs for 3 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.572341202 -330.572373363 -330.572373363 Force two-norm initial, final = 0.425093 0.172223 Force max component initial, final = 0.382935 0.14659 Final line search alpha, max atom move = 1.96813e-07 2.88508e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021239 | 0.021239 | 0.021239 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 2.71 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002316 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3670 ave 3670 max 3670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31401 -330.54137 -330.54137 233.5764 409.90598 -86.859906 377.68313 -330.54137 0 31423 -330.54253 -330.54253 10.22712 9.6421592 10.699939 10.339262 -330.54253 0 Loop time of 0.0527461 on 1 procs for 22 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.541365818 -330.542533705 -330.542533705 Force two-norm initial, final = 0.709322 0.0267234 Force max component initial, final = 0.507848 0.0132635 Final line search alpha, max atom move = 1.43051e-05 1.89736e-07 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032756 | 0.032756 | 0.032756 | 0.0 | 62.10 Neigh | 0.014416 | 0.014416 | 0.014416 | 0.0 | 27.33 Comm | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.06 Other | | 0.003577 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 28 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 : 31423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31423 -330.489 -330.489 246.4395 285.00488 -56.768713 511.08235 -330.489 0 31438 -330.49141 -330.49141 50.064024 62.246621 -13.8773 101.82275 -330.49141 0 Loop time of 0.0629671 on 1 procs for 15 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.489003644 -330.491410119 -330.491410119 Force two-norm initial, final = 0.750853 0.155434 Force max component initial, final = 0.633337 0.126172 Final line search alpha, max atom move = 3.02341e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047441 | 0.047441 | 0.047441 | 0.0 | 75.34 Neigh | 0.010304 | 0.010304 | 0.010304 | 0.0 | 16.36 Comm | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.06 Other | | 0.003488 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31438 -330.41608 -330.41608 329.32619 267.97324 -51.089302 771.09462 -330.41608 0 31458 -330.42179 -330.42179 132.28456 159.53478 45.361203 191.95771 -330.42179 0 Loop time of 0.116285 on 1 procs for 20 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.416084102 -330.421785378 -330.421785378 Force two-norm initial, final = 1.05151 0.317159 Force max component initial, final = 0.955728 0.237872 Final line search alpha, max atom move = 8.01837e-08 1.90735e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080985 | 0.080985 | 0.080985 | 0.0 | 69.64 Neigh | 0.012841 | 0.012841 | 0.012841 | 0.0 | 11.04 Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 15.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.04 Other | | 0.004168 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31458 -330.3308 -330.3308 428.80048 270.60492 34.122979 981.67355 -330.3308 0 31500 -330.33938 -330.33938 -92.742814 -100.2649 -198.17649 20.212945 -330.33938 0 31517 -330.34007 -330.34007 27.823501 34.586036 20.103343 28.781124 -330.34007 0 Loop time of 0.158395 on 1 procs for 59 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.330803744 -330.340072623 -330.340072623 Force two-norm initial, final = 1.29741 0.0723623 Force max component initial, final = 1.21697 0.0428957 Final line search alpha, max atom move = 1.6224e-06 6.95941e-08 Iterations, force evaluations = 59 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11688 | 0.11688 | 0.11688 | 0.0 | 73.79 Neigh | 0.031297 | 0.031297 | 0.031297 | 0.0 | 19.76 Comm | 0.0034225 | 0.0034225 | 0.0034225 | 0.0 | 2.16 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.05 Other | | 0.006698 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 31517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31517 -330.24368 -330.24368 321.59309 57.453463 33.56739 873.75843 -330.24368 0 31540 -330.24946 -330.24946 32.594758 40.242296 25.39235 32.149627 -330.24946 0 Loop time of 0.12001 on 1 procs for 23 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.24368236 -330.249455493 -330.249455493 Force two-norm initial, final = 1.12663 0.0825492 Force max component initial, final = 1.08361 0.049934 Final line search alpha, max atom move = 1.40062e-06 6.99383e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070038 | 0.070038 | 0.070038 | 0.0 | 58.36 Neigh | 0.027202 | 0.027202 | 0.027202 | 0.0 | 22.67 Comm | 0.0023065 | 0.0023065 | 0.0023065 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.05 Other | | 0.02041 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 28 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 : 31540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31540 -330.14797 -330.14797 320.04737 -8.1238965 51.747991 916.51802 -330.14797 0 31563 -330.15523 -330.15523 65.485281 26.326954 93.987889 76.141 -330.15523 0 Loop time of 0.0971498 on 1 procs for 23 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.147967837 -330.155230708 -330.155230708 Force two-norm initial, final = 1.17761 0.163507 Force max component initial, final = 1.13699 0.116638 Final line search alpha, max atom move = 3.20938e-07 3.74336e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048823 | 0.048823 | 0.048823 | 0.0 | 50.26 Neigh | 0.026171 | 0.026171 | 0.026171 | 0.0 | 26.94 Comm | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.05 Other | | 0.02013 | | | 20.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 22 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 : 31563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31563 -330.05461 -330.05461 344.99216 -60.039765 128.42922 966.58703 -330.05461 0 31600 -330.06655 -330.06655 68.99292 -120.48075 84.286374 243.17314 -330.06655 0 31630 -330.06892 -330.06892 25.216153 -5.6840491 24.692232 56.640276 -330.06892 0 Loop time of 0.231996 on 1 procs for 67 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.05461435 -330.068922065 -330.068922065 Force two-norm initial, final = 1.25105 0.0898925 Force max component initial, final = 1.19945 0.070275 Final line search alpha, max atom move = 1.40616e-06 9.88182e-08 Iterations, force evaluations = 67 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14565 | 0.14565 | 0.14565 | 0.0 | 62.78 Neigh | 0.073615 | 0.073615 | 0.073615 | 0.0 | 31.73 Comm | 0.0043972 | 0.0043972 | 0.0043972 | 0.0 | 1.90 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.04 Other | | 0.008214 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 60 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 : 31630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31630 -329.97998 -329.97998 296.97429 -73.644334 62.315759 902.25143 -329.97998 0 31674 -329.98774 -329.98774 11.143939 12.012597 -0.38197993 21.801199 -329.98774 0 Loop time of 0.162033 on 1 procs for 44 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.979983002 -329.98774055 -329.98774055 Force two-norm initial, final = 1.15786 0.0532867 Force max component initial, final = 1.12003 0.0270569 Final line search alpha, max atom move = 2.81976e-06 7.62939e-08 Iterations, force evaluations = 44 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09755 | 0.09755 | 0.09755 | 0.0 | 60.20 Neigh | 0.043409 | 0.043409 | 0.043409 | 0.0 | 26.79 Comm | 0.003006 | 0.003006 | 0.003006 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.04 Other | | 0.018 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31674 -329.99078 -329.99078 0.468228 8.3522759 1.7174638 -8.6650557 -329.99078 0 31700 -329.99154 -329.99154 40.269823 14.50484 48.224234 58.080394 -329.99154 0 31702 -329.99154 -329.99154 17.555079 1.8084325 25.178787 25.678017 -329.99154 0 Loop time of 0.136758 on 1 procs for 28 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.990777468 -329.991536104 -329.991536104 Force two-norm initial, final = 0.0433386 0.0539506 Force max component initial, final = 0.0107604 0.0318875 Final line search alpha, max atom move = 2.3926e-06 7.62939e-08 Iterations, force evaluations = 28 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08654 | 0.08654 | 0.08654 | 0.0 | 63.28 Neigh | 0.026428 | 0.026428 | 0.026428 | 0.0 | 19.32 Comm | 0.0025017 | 0.0025017 | 0.0025017 | 0.0 | 1.83 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Other | | 0.0212 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31702 -329.91508 -329.91508 285.3469 -24.362001 63.362658 817.04006 -329.91508 0 31790 -329.92311 -329.92311 13.578497 5.2366163 13.176176 22.322699 -329.92311 0 Loop time of 0.235269 on 1 procs for 88 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.915082733 -329.923106105 -329.923106105 Force two-norm initial, final = 1.05317 0.0373418 Force max component initial, final = 1.01459 0.027716 Final line search alpha, max atom move = 7.62939e-06 2.11456e-07 Iterations, force evaluations = 88 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15478 | 0.15478 | 0.15478 | 0.0 | 65.79 Neigh | 0.045785 | 0.045785 | 0.045785 | 0.0 | 19.46 Comm | 0.022277 | 0.022277 | 0.022277 | 0.0 | 9.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.05 Other | | 0.0123 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 87 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 : 31790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31790 -329.86295 -329.86295 258.0138 7.3125795 47.028537 719.70028 -329.86295 0 31800 -329.86612 -329.86612 21.306819 -47.034295 -31.873073 142.82783 -329.86612 0 31830 -329.86787 -329.86787 37.354509 21.931447 67.77879 22.353291 -329.86787 0 Loop time of 0.0899069 on 1 procs for 40 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.862949622 -329.867872995 -329.867872995 Force two-norm initial, final = 0.922769 0.104894 Force max component initial, final = 0.894042 0.0842308 Final line search alpha, max atom move = 7.23914e-07 6.09759e-08 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053041 | 0.053041 | 0.053041 | 0.0 | 59.00 Neigh | 0.027456 | 0.027456 | 0.027456 | 0.0 | 30.54 Comm | 0.0034804 | 0.0034804 | 0.0034804 | 0.0 | 3.87 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.06 Other | | 0.00585 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 54 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 : 31830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31830 -329.82292 -329.82292 235.48227 17.348739 93.833018 595.26505 -329.82292 0 31872 -329.82664 -329.82664 31.023963 23.138797 39.439748 30.493342 -329.82664 0 Loop time of 0.0743952 on 1 procs for 42 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.822918522 -329.826639249 -329.826639249 Force two-norm initial, final = 0.774881 0.0744827 Force max component initial, final = 0.739694 0.0490226 Final line search alpha, max atom move = 1.59487e-06 7.81846e-08 Iterations, force evaluations = 42 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048896 | 0.048896 | 0.048896 | 0.0 | 65.73 Neigh | 0.017861 | 0.017861 | 0.017861 | 0.0 | 24.01 Comm | 0.0026505 | 0.0026505 | 0.0026505 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.09 Other | | 0.00492 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 41 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 : 31872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31872 -329.79467 -329.79467 171.43442 -2.1610378 53.941421 462.52288 -329.79467 0 31895 -329.79657 -329.79657 21.630323 2.8291654 35.66117 26.400634 -329.79657 0 Loop time of 0.0975499 on 1 procs for 23 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.794666577 -329.796568784 -329.796568784 Force two-norm initial, final = 0.595857 0.0712071 Force max component initial, final = 0.574903 0.0443361 Final line search alpha, max atom move = 1.99329e-06 8.83748e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078737 | 0.078737 | 0.078737 | 0.0 | 80.71 Neigh | 0.01316 | 0.01316 | 0.01316 | 0.0 | 13.49 Comm | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.04 Other | | 0.003617 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 28 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 : 31895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31895 -329.77511 -329.77511 108.2041 -35.845335 39.809543 320.64808 -329.77511 0 31900 -329.77539 -329.77539 164.77972 15.21944 -111.7684 590.88812 -329.77539 0 31970 -329.77754 -329.77754 17.316448 43.122151 12.035446 -3.208252 -329.77754 0 Loop time of 0.334986 on 1 procs for 75 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.775107346 -329.777540219 -329.777540219 Force two-norm initial, final = 0.413705 0.0634889 Force max component initial, final = 0.398638 0.0536234 Final line search alpha, max atom move = 2.84555e-06 1.52588e-07 Iterations, force evaluations = 75 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21407 | 0.21407 | 0.21407 | 0.0 | 63.90 Neigh | 0.031261 | 0.031261 | 0.031261 | 0.0 | 9.33 Comm | 0.0053198 | 0.0053198 | 0.0053198 | 0.0 | 1.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.06 Other | | 0.08411 | | | 25.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 29 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 : 31970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31970 -329.76492 -329.76492 60.809149 6.0387428 9.4909187 166.89779 -329.76492 0 32000 -329.76668 -329.76668 42.215615 -88.006363 155.05708 59.596131 -329.76668 0 32030 -329.7674 -329.7674 7.0208752 1.9688812 8.1551168 10.938628 -329.7674 0 Loop time of 0.247794 on 1 procs for 60 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.764923555 -329.767404956 -329.767404956 Force two-norm initial, final = 0.214419 0.0273114 Force max component initial, final = 0.207518 0.0136013 Final line search alpha, max atom move = 1.12187e-05 1.52588e-07 Iterations, force evaluations = 60 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14428 | 0.14428 | 0.14428 | 0.0 | 58.23 Neigh | 0.090574 | 0.090574 | 0.090574 | 0.0 | 36.55 Comm | 0.0046885 | 0.0046885 | 0.0046885 | 0.0 | 1.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Other | | 0.00813 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 68 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 : 32030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32030 -329.76229 -329.76229 21.45631 -16.788396 4.1171605 77.040166 -329.76229 0 32031 -329.76229 -329.76229 21.45631 -16.788396 4.1171605 77.040166 -329.76229 0 Loop time of 0.0350249 on 1 procs for 1 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.762285844 -329.762285844 -329.762285844 Force two-norm initial, final = 0.100352 0.100352 Force max component initial, final = 0.0957982 0.0957982 Final line search alpha, max atom move = 7.96403e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031761 | 0.031761 | 0.031761 | 0.0 | 90.68 Neigh | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 3.18 Comm | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Other | | 0.001602 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 32031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32031 -329.76368 -329.76368 17.661162 -7.6745743 1.5081184 59.149943 -329.76368 0 32032 -329.76368 -329.76368 17.661162 -7.6745743 1.5081184 59.149943 -329.76368 0 Loop time of 0.0186069 on 1 procs for 1 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.763680919 -329.763680919 -329.763680919 Force two-norm initial, final = 0.0766225 0.0766225 Force max component initial, final = 0.073552 0.073552 Final line search alpha, max atom move = 2.07456e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015297 | 0.015297 | 0.015297 | 0.0 | 82.21 Neigh | 0.001148 | 0.001148 | 0.001148 | 0.0 | 6.17 Comm | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001589 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 32032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32032 -329.77155 -329.77155 -6.0892018 26.615591 -0.19044335 -44.692753 -329.77155 0 32034 -329.77156 -329.77156 15.045124 14.496701 10.86876 19.769911 -329.77156 0 Loop time of 0.020211 on 1 procs for 2 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.771553189 -329.771563233 -329.771563233 Force two-norm initial, final = 0.0722193 0.0460358 Force max component initial, final = 0.0555747 0.0245843 Final line search alpha, max atom move = 5.1017e-06 1.25422e-07 Iterations, force evaluations = 2 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016944 | 0.016944 | 0.016944 | 0.0 | 83.84 Neigh | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 4.31 Comm | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001776 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32034 -329.7859 -329.7859 -36.227328 60.470081 6.4721355 -175.6242 -329.7859 0 32050 -329.78653 -329.78653 8.6223957 10.072549 0.24766482 15.546973 -329.78653 0 Loop time of 0.0433981 on 1 procs for 16 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.785904988 -329.78652753 -329.78652753 Force two-norm initial, final = 0.246152 0.0391508 Force max component initial, final = 0.218381 0.0193333 Final line search alpha, max atom move = 5.23781e-06 1.01264e-07 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029743 | 0.029743 | 0.029743 | 0.0 | 68.54 Neigh | 0.0092149 | 0.0092149 | 0.0092149 | 0.0 | 21.23 Comm | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.002861 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 32050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32050 -329.80827 -329.80827 -83.723483 49.413872 -11.507735 -289.07659 -329.80827 0 32087 -329.80973 -329.80973 8.7048243 -18.246501 37.872563 6.4884103 -329.80973 0 Loop time of 0.0778849 on 1 procs for 37 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.808265027 -329.809727384 -329.809727384 Force two-norm initial, final = 0.381978 0.0566385 Force max component initial, final = 0.359427 0.047085 Final line search alpha, max atom move = 2.59981e-06 1.22412e-07 Iterations, force evaluations = 37 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050287 | 0.050287 | 0.050287 | 0.0 | 64.57 Neigh | 0.019433 | 0.019433 | 0.019433 | 0.0 | 24.95 Comm | 0.0028992 | 0.0028992 | 0.0028992 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.09 Other | | 0.005194 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32087 -329.84093 -329.84093 -136.85799 -0.57713444 15.508031 -425.50487 -329.84093 0 32096 -329.84208 -329.84208 -4.6665859 -26.945206 -26.747434 39.692883 -329.84208 0 Loop time of 0.042316 on 1 procs for 9 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.840933653 -329.842077036 -329.842077036 Force two-norm initial, final = 0.544496 0.0817227 Force max component initial, final = 0.528975 0.0493549 Final line search alpha, max atom move = 1.54582e-06 7.62939e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029438 | 0.029438 | 0.029438 | 0.0 | 69.57 Neigh | 0.0082002 | 0.0082002 | 0.0082002 | 0.0 | 19.38 Comm | 0.001514 | 0.001514 | 0.001514 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.11 Other | | 0.003117 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32096 -329.8819 -329.8819 -195.1689 -36.04096 -58.159973 -491.30575 -329.8819 0 32100 -329.88283 -329.88283 -904.20403 -1047.0677 -930.20885 -735.33557 -329.88283 0 32132 -329.887 -329.887 14.907483 23.453363 8.3122704 12.956817 -329.887 0 Loop time of 0.08443 on 1 procs for 36 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.88189502 -329.88700025 -329.88700025 Force two-norm initial, final = 0.646745 0.0425283 Force max component initial, final = 0.610666 0.0291409 Final line search alpha, max atom move = 5.90644e-06 1.72119e-07 Iterations, force evaluations = 36 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053346 | 0.053346 | 0.053346 | 0.0 | 63.18 Neigh | 0.022102 | 0.022102 | 0.022102 | 0.0 | 26.18 Comm | 0.0031457 | 0.0031457 | 0.0031457 | 0.0 | 3.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.08 Other | | 0.005748 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 40 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 : 32132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32132 -329.93967 -329.93967 -217.99974 5.3385207 -31.212965 -628.12479 -329.93967 0 32184 -329.94585 -329.94585 -21.104675 -15.992615 -19.674422 -27.646988 -329.94585 0 Loop time of 0.164356 on 1 procs for 52 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.939672436 -329.945853334 -329.945853334 Force two-norm initial, final = 0.80794 0.0523667 Force max component initial, final = 0.780464 0.0343563 Final line search alpha, max atom move = 3.50699e-06 1.20487e-07 Iterations, force evaluations = 52 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12985 | 0.12985 | 0.12985 | 0.0 | 79.01 Neigh | 0.025363 | 0.025363 | 0.025363 | 0.0 | 15.43 Comm | 0.0034757 | 0.0034757 | 0.0034757 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.04 Other | | 0.005595 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 60 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 : 32184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32184 -330.01153 -330.01153 -272.50607 -6.6347037 -62.913014 -747.9705 -330.01153 0 32200 -330.01618 -330.01618 103.60661 208.57445 93.744776 8.5006107 -330.01618 0 32214 -330.01691 -330.01691 16.774533 -8.3942294 47.585579 11.132249 -330.01691 0 Loop time of 0.143829 on 1 procs for 30 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.011528208 -330.016907081 -330.016907081 Force two-norm initial, final = 0.958814 0.0727257 Force max component initial, final = 0.929063 0.0590851 Final line search alpha, max atom move = 1.43021e-06 8.45039e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088964 | 0.088964 | 0.088964 | 0.0 | 61.85 Neigh | 0.034449 | 0.034449 | 0.034449 | 0.0 | 23.95 Comm | 0.0027399 | 0.0027399 | 0.0027399 | 0.0 | 1.90 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.04 Other | | 0.0176 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 34 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 : 32214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32214 -330.0905 -330.0905 -235.97479 31.758962 4.1469052 -743.83024 -330.0905 0 32287 -330.10141 -330.10141 -7.36649 14.570973 -33.473095 -3.1973473 -330.10141 0 Loop time of 0.158243 on 1 procs for 73 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.090501692 -330.101409257 -330.101409257 Force two-norm initial, final = 0.959134 0.0504635 Force max component initial, final = 0.923549 0.0415437 Final line search alpha, max atom move = 3.67295e-06 1.52588e-07 Iterations, force evaluations = 73 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09956 | 0.09956 | 0.09956 | 0.0 | 62.92 Neigh | 0.044151 | 0.044151 | 0.044151 | 0.0 | 27.90 Comm | 0.0049176 | 0.0049176 | 0.0049176 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.07 Other | | 0.009506 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 65 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 : 32287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32287 -330.1832 -330.1832 -272.99396 57.4271 -71.763201 -804.64579 -330.1832 0 32300 -330.18896 -330.18896 -273.96965 -350.92481 -304.48845 -166.49569 -330.18896 0 32304 -330.18911 -330.18911 6.6330928 48.310412 -12.406673 -16.00446 -330.18911 0 Loop time of 0.050729 on 1 procs for 17 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.183199793 -330.189109496 -330.189109496 Force two-norm initial, final = 1.04014 0.0824379 Force max component initial, final = 0.998683 0.059922 Final line search alpha, max atom move = 1.27322e-06 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035425 | 0.035425 | 0.035425 | 0.0 | 69.83 Neigh | 0.0097413 | 0.0097413 | 0.0097413 | 0.0 | 19.20 Comm | 0.001745 | 0.001745 | 0.001745 | 0.0 | 3.44 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.10 Other | | 0.003749 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 32304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32304 -330.26973 -330.26973 -269.06986 43.261302 -41.445699 -809.02518 -330.26973 0 32315 -330.27486 -330.27486 29.91414 42.37997 51.332369 -3.9699196 -330.27486 0 Loop time of 0.0554419 on 1 procs for 11 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.269725258 -330.274857328 -330.274857328 Force two-norm initial, final = 1.04046 0.143638 Force max component initial, final = 1.00375 0.063664 Final line search alpha, max atom move = 5.99193e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045906 | 0.045906 | 0.045906 | 0.0 | 82.80 Neigh | 0.0049293 | 0.0049293 | 0.0049293 | 0.0 | 8.89 Comm | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 2.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.07 Other | | 0.003319 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32315 -330.34686 -330.34686 -246.3255 -36.123341 35.462992 -738.31614 -330.34686 0 32400 -330.36904 -330.36904 -10.672822 48.172362 -56.67614 -23.514689 -330.36904 0 32425 -330.37024 -330.37024 0.32840755 -4.2890088 5.7133824 -0.43915105 -330.37024 0 Loop time of 0.192803 on 1 procs for 110 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.346863246 -330.370235399 -330.370235399 Force two-norm initial, final = 0.971197 0.0218067 Force max component initial, final = 0.915697 0.00708315 Final line search alpha, max atom move = 1.52588e-05 1.0808e-07 Iterations, force evaluations = 110 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1206 | 0.1206 | 0.1206 | 0.0 | 62.55 Neigh | 0.052368 | 0.052368 | 0.052368 | 0.0 | 27.16 Comm | 0.007201 | 0.007201 | 0.007201 | 0.0 | 3.73 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.08 Other | | 0.01246 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 111 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 : 32425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32425 -330.44273 -330.44273 -297.12291 -171.18296 21.016038 -741.20182 -330.44273 0 32444 -330.44851 -330.44851 35.919423 59.330059 23.349186 25.079025 -330.44851 0 Loop time of 0.0453751 on 1 procs for 19 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.442732718 -330.448514596 -330.448514596 Force two-norm initial, final = 0.977149 0.0955824 Force max component initial, final = 0.918901 0.0735224 Final line search alpha, max atom move = 9.71552e-07 7.14308e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033992 | 0.033992 | 0.033992 | 0.0 | 74.91 Neigh | 0.0062118 | 0.0062118 | 0.0062118 | 0.0 | 13.69 Comm | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003674 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 13 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 : 32444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32444 -330.50695 -330.50695 -241.28744 -190.19594 68.610329 -602.2767 -330.50695 0 32500 -330.51361 -330.51361 -12.832976 19.291804 -46.872124 -10.918606 -330.51361 0 32508 -330.5147 -330.5147 54.255894 26.688392 73.031957 63.047334 -330.5147 0 Loop time of 0.112584 on 1 procs for 64 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.506948036 -330.514704919 -330.514704919 Force two-norm initial, final = 0.813964 0.141359 Force max component initial, final = 0.746388 0.0904627 Final line search alpha, max atom move = 3.86113e-07 3.49289e-08 Iterations, force evaluations = 64 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074058 | 0.074058 | 0.074058 | 0.0 | 65.78 Neigh | 0.026396 | 0.026396 | 0.026396 | 0.0 | 23.45 Comm | 0.0042331 | 0.0042331 | 0.0042331 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.08 Other | | 0.007792 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 32508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32508 -330.55728 -330.55728 -174.80986 -277.57785 165.49433 -412.34606 -330.55728 0 32527 -330.55937 -330.55937 17.044232 7.7915653 12.311252 31.029877 -330.55937 0 Loop time of 0.0441701 on 1 procs for 19 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.557280759 -330.559374815 -330.559374815 Force two-norm initial, final = 0.670455 0.0538453 Force max component initial, final = 0.510839 0.038447 Final line search alpha, max atom move = 2.20689e-06 8.48484e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031188 | 0.031188 | 0.031188 | 0.0 | 70.61 Neigh | 0.00822 | 0.00822 | 0.00822 | 0.0 | 18.61 Comm | 0.001483 | 0.001483 | 0.001483 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003245 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32527 -330.58027 -330.58027 -115.56466 -282.91485 156.41713 -220.19625 -330.58027 0 32543 -330.58098 -330.58098 59.811941 -1.3034592 85.108093 95.631191 -330.58098 0 Loop time of 0.0435109 on 1 procs for 16 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.580265465 -330.580983574 -330.580983574 Force two-norm initial, final = 0.49079 0.167002 Force max component initial, final = 0.350421 0.118454 Final line search alpha, max atom move = 3.81967e-07 4.52454e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031245 | 0.031245 | 0.031245 | 0.0 | 71.81 Neigh | 0.0072653 | 0.0072653 | 0.0072653 | 0.0 | 16.70 Comm | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.00343 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 32543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32543 -330.58119 -330.58119 50.145808 -217.71688 285.44828 82.706018 -330.58119 0 32549 -330.58133 -330.58133 4.4015414 2.9480598 3.8288695 6.4276948 -330.58133 0 Loop time of 0.026706 on 1 procs for 6 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.581188081 -330.581328458 -330.581328458 Force two-norm initial, final = 0.459078 0.0509064 Force max component initial, final = 0.353497 0.0132951 Final line search alpha, max atom move = 3.8147e-06 5.07167e-08 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021578 | 0.021578 | 0.021578 | 0.0 | 80.80 Neigh | 0.0021617 | 0.0021617 | 0.0021617 | 0.0 | 8.09 Comm | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.002133 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32549 -330.56497 -330.56497 111.88957 -116.35002 246.51576 205.50297 -330.56497 0 32557 -330.56552 -330.56552 76.554655 87.91668 16.035541 125.71174 -330.56552 0 Loop time of 0.0303349 on 1 procs for 8 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.564967906 -330.565515038 -330.565515038 Force two-norm initial, final = 0.433963 0.193028 Force max component initial, final = 0.305296 0.155684 Final line search alpha, max atom move = 2.45029e-07 3.8147e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022912 | 0.022912 | 0.022912 | 0.0 | 75.53 Neigh | 0.0040209 | 0.0040209 | 0.0040209 | 0.0 | 13.26 Comm | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002397 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 32557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32557 -330.53837 -330.53837 260.18727 31.047691 276.10302 473.41111 -330.53837 0 32579 -330.53951 -330.53951 1.7234826 -23.049386 36.387773 -8.1679393 -330.53951 0 Loop time of 0.0560901 on 1 procs for 22 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.538373907 -330.539510109 -330.539510109 Force two-norm initial, final = 0.689458 0.0600406 Force max component initial, final = 0.586313 0.0450744 Final line search alpha, max atom move = 3.38524e-06 1.52588e-07 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039871 | 0.039871 | 0.039871 | 0.0 | 71.08 Neigh | 0.0098484 | 0.0098484 | 0.0098484 | 0.0 | 17.56 Comm | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.09 Other | | 0.004436 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32579 -330.50753 -330.50753 211.31326 -64.502955 286.19472 412.24803 -330.50753 0 32595 -330.50877 -330.50877 37.725293 14.93267 25.07317 73.170037 -330.50877 0 Loop time of 0.0416639 on 1 procs for 16 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.507527326 -330.508768503 -330.508768503 Force two-norm initial, final = 0.638067 0.104587 Force max component initial, final = 0.510693 0.0906378 Final line search alpha, max atom move = 7.55296e-07 6.84584e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029038 | 0.029038 | 0.029038 | 0.0 | 69.70 Neigh | 0.0080121 | 0.0080121 | 0.0080121 | 0.0 | 19.23 Comm | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003159 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 32595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32595 -330.47603 -330.47603 237.2752 -38.483823 247.8101 502.49933 -330.47603 0 32600 -330.47679 -330.47679 205.42831 -101.11571 -134.16566 851.56629 -330.47679 0 32651 -330.47877 -330.47877 33.948565 16.071992 22.756356 63.017348 -330.47877 0 Loop time of 0.105293 on 1 procs for 56 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.476034751 -330.478769958 -330.478769958 Force two-norm initial, final = 0.713411 0.0865068 Force max component initial, final = 0.622603 0.0780712 Final line search alpha, max atom move = 1.16735e-06 9.11363e-08 Iterations, force evaluations = 56 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065409 | 0.065409 | 0.065409 | 0.0 | 62.12 Neigh | 0.028647 | 0.028647 | 0.028647 | 0.0 | 27.21 Comm | 0.0040185 | 0.0040185 | 0.0040185 | 0.0 | 3.82 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.07 Other | | 0.007121 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32651 -330.45113 -330.45113 200.33725 -39.563526 199.16965 441.40562 -330.45113 0 32685 -330.45222 -330.45222 9.2054876 11.55236 -2.4726621 18.536765 -330.45222 0 Loop time of 0.13113 on 1 procs for 34 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.451131801 -330.452218415 -330.452218415 Force two-norm initial, final = 0.610593 0.0323445 Force max component initial, final = 0.547021 0.0229696 Final line search alpha, max atom move = 6.57223e-06 1.50961e-07 Iterations, force evaluations = 34 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086908 | 0.086908 | 0.086908 | 0.0 | 66.28 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 15.16 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 14.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.05 Other | | 0.005562 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32685 -330.43156 -330.43156 136.88087 -36.420103 125.46329 321.59944 -330.43156 0 32697 -330.43205 -330.43205 19.30604 -7.9739836 51.023981 14.868122 -330.43205 0 Loop time of 0.0811579 on 1 procs for 12 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431561961 -330.432047038 -330.432047038 Force two-norm initial, final = 0.437011 0.0782695 Force max component initial, final = 0.398628 0.0632551 Final line search alpha, max atom move = 1.20613e-06 7.62939e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069754 | 0.069754 | 0.069754 | 0.0 | 85.95 Neigh | 0.0074098 | 0.0074098 | 0.0074098 | 0.0 | 9.13 Comm | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.07 Other | | 0.002655 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32697 -330.42021 -330.42021 106.96486 -34.270051 127.17085 227.99378 -330.42021 0 32700 -330.42024 -330.42024 33.529612 33.860455 36.409332 30.319049 -330.42024 0 32719 -330.42106 -330.42106 28.839695 26.63121 43.085601 16.802273 -330.42106 0 Loop time of 0.085433 on 1 procs for 22 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.420211985 -330.421062531 -330.421062531 Force two-norm initial, final = 0.331019 0.0747053 Force max component initial, final = 0.282637 0.0534146 Final line search alpha, max atom move = 1.42833e-06 7.62939e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071135 | 0.071135 | 0.071135 | 0.0 | 83.26 Neigh | 0.0093184 | 0.0093184 | 0.0093184 | 0.0 | 10.91 Comm | 0.001651 | 0.001651 | 0.001651 | 0.0 | 1.93 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.05 Other | | 0.003272 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32719 -330.41913 -330.41913 76.073163 31.494414 66.470407 130.25467 -330.41913 0 32720 -330.41913 -330.41913 76.073163 31.494414 66.470407 130.25467 -330.41913 0 Loop time of 0.048105 on 1 procs for 1 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.419132864 -330.419132864 -330.419132864 Force two-norm initial, final = 0.192124 0.192124 Force max component initial, final = 0.161486 0.161486 Final line search alpha, max atom move = 2.36225e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044901 | 0.044901 | 0.044901 | 0.0 | 93.34 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 1.48 Comm | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.04 Other | | 0.001857 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 32720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32720 -330.42698 -330.42698 83.232325 67.924618 37.099191 144.67316 -330.42698 0 32721 -330.42698 -330.42698 83.232325 67.924618 37.099191 144.67316 -330.42698 0 Loop time of 0.0321879 on 1 procs for 1 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426982941 -330.426982941 -330.426982941 Force two-norm initial, final = 0.208243 0.208243 Force max component initial, final = 0.179362 0.179362 Final line search alpha, max atom move = 2.12682e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028579 | 0.028579 | 0.028579 | 0.0 | 88.79 Neigh | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 3.46 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.001861 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32721 -330.44351 -330.44351 48.5563 127.25341 -43.096542 61.512029 -330.44351 0 32733 -330.44365 -330.44365 29.78502 62.251318 22.752623 4.3511193 -330.44365 0 Loop time of 0.0663698 on 1 procs for 12 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.443509373 -330.443651776 -330.443651776 Force two-norm initial, final = 0.189614 0.0843132 Force max component initial, final = 0.157765 0.0771732 Final line search alpha, max atom move = 8.49547e-07 6.55623e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043391 | 0.043391 | 0.043391 | 0.0 | 65.38 Neigh | 0.0032401 | 0.0032401 | 0.0032401 | 0.0 | 4.88 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 25.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.06 Other | | 0.002929 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32733 -330.46657 -330.46657 -48.333242 126.61871 -103.23186 -168.38658 -330.46657 0 32751 -330.46693 -330.46693 3.863616 -3.8865199 -7.9293974 23.406765 -330.46693 0 Loop time of 0.06445 on 1 procs for 18 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.466572661 -330.466933573 -330.466933573 Force two-norm initial, final = 0.299108 0.0346641 Force max component initial, final = 0.208764 0.0290223 Final line search alpha, max atom move = 1.02474e-05 2.97403e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051704 | 0.051704 | 0.051704 | 0.0 | 80.22 Neigh | 0.0085001 | 0.0085001 | 0.0085001 | 0.0 | 13.19 Comm | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 2.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.05 Other | | 0.002704 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 32751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32751 -330.49358 -330.49358 -115.18704 50.890142 -174.76736 -221.68389 -330.49358 0 32762 -330.49413 -330.49413 34.14556 21.93384 35.659543 44.843295 -330.49413 0 Loop time of 0.0728471 on 1 procs for 11 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.493584509 -330.494127818 -330.494127818 Force two-norm initial, final = 0.366708 0.0817188 Force max component initial, final = 0.274825 0.0555939 Final line search alpha, max atom move = 1.20139e-06 6.67897e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063001 | 0.063001 | 0.063001 | 0.0 | 86.48 Neigh | 0.0062675 | 0.0062675 | 0.0062675 | 0.0 | 8.60 Comm | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.04 Other | | 0.002372 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32762 -330.52107 -330.52107 -113.79797 57.841344 -160.46004 -238.77521 -330.52107 0 32774 -330.52224 -330.52224 54.513434 -9.7397879 25.117871 148.16222 -330.52224 0 Loop time of 0.063566 on 1 procs for 12 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.521067503 -330.522240241 -330.522240241 Force two-norm initial, final = 0.383498 0.192529 Force max component initial, final = 0.29597 0.183671 Final line search alpha, max atom move = 2.29335e-07 4.21222e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053991 | 0.053991 | 0.053991 | 0.0 | 84.94 Neigh | 0.0062287 | 0.0062287 | 0.0062287 | 0.0 | 9.80 Comm | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.05 Other | | 0.002192 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32774 -330.54701 -330.54701 -99.749897 20.447182 -189.85154 -129.84533 -330.54701 0 32782 -330.54793 -330.54793 -34.471481 -59.274503 -64.791492 20.651554 -330.54793 0 Loop time of 0.0337541 on 1 procs for 8 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.5470051 -330.547929877 -330.547929877 Force two-norm initial, final = 0.303023 0.121833 Force max component initial, final = 0.235287 0.0803011 Final line search alpha, max atom move = 1.04855e-06 8.41996e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030077 | 0.030077 | 0.030077 | 0.0 | 89.11 Neigh | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 4.40 Comm | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.001529 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 32782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32782 -330.56641 -330.56641 -157.29343 -3.6277371 -276.46133 -191.79121 -330.56641 0 32800 -330.56782 -330.56782 33.951087 36.346166 61.603527 3.9035687 -330.56782 0 Loop time of 0.084326 on 1 procs for 18 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.56640783 -330.567824454 -330.567824454 Force two-norm initial, final = 0.428478 0.0943954 Force max component initial, final = 0.342602 0.0763479 Final line search alpha, max atom move = 1.21828e-06 9.30132e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059769 | 0.059769 | 0.059769 | 0.0 | 70.88 Neigh | 0.0056014 | 0.0056014 | 0.0056014 | 0.0 | 6.64 Comm | 0.016748 | 0.016748 | 0.016748 | 0.0 | 19.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Other | | 0.002181 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 32800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32800 -330.57592 -330.57592 -14.225667 169.96659 -130.8836 -81.759988 -330.57592 0 32803 -330.57597 -330.57597 -14.70179 -17.192382 -23.146353 -3.7666357 -330.57597 0 Loop time of 0.0337291 on 1 procs for 3 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.575918995 -330.575966575 -330.575966575 Force two-norm initial, final = 0.287328 0.0540289 Force max component initial, final = 0.21059 0.0286832 Final line search alpha, max atom move = 3.13317e-06 8.98696e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031724 | 0.031724 | 0.031724 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001525 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32803 -330.56769 -330.56769 41.909011 207.3442 -172.85835 91.241182 -330.56769 0 32817 -330.56793 -330.56793 19.053427 15.342832 26.709699 15.107749 -330.56793 0 Loop time of 0.0526121 on 1 procs for 14 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.567689832 -330.56792505 -330.56792505 Force two-norm initial, final = 0.354591 0.0474844 Force max component initial, final = 0.256901 0.0331041 Final line search alpha, max atom move = 3.32251e-06 1.09989e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031546 | 0.031546 | 0.031546 | 0.0 | 59.96 Neigh | 0.018238 | 0.018238 | 0.018238 | 0.0 | 34.66 Comm | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Other | | 0.001818 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3658 ave 3658 max 3658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 32817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32817 -330.53833 -330.53833 175.87521 297.3822 -81.576355 311.81978 -330.53833 0 32833 -330.53921 -330.53921 9.7074655 -9.1324368 12.134238 26.120595 -330.53921 0 Loop time of 0.093188 on 1 procs for 16 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.538327604 -330.539210026 -330.539210026 Force two-norm initial, final = 0.555215 0.041071 Force max component initial, final = 0.386356 0.0323644 Final line search alpha, max atom move = 3.55238e-06 1.14971e-07 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067366 | 0.067366 | 0.067366 | 0.0 | 72.29 Neigh | 0.009208 | 0.009208 | 0.009208 | 0.0 | 9.88 Comm | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.04 Other | | 0.01505 | | | 16.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 22 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 : 32833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32833 -330.48653 -330.48653 238.79372 259.10354 -58.616327 515.89394 -330.48653 0 32853 -330.48922 -330.48922 16.469826 20.268032 8.5553552 20.586091 -330.48922 0 Loop time of 0.036294 on 1 procs for 20 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.486531541 -330.489224327 -330.489224327 Force two-norm initial, final = 0.744784 0.0452214 Force max component initial, final = 0.639315 0.0255085 Final line search alpha, max atom move = 5.21751e-06 1.33091e-07 Iterations, force evaluations = 20 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02351 | 0.02351 | 0.02351 | 0.0 | 64.78 Neigh | 0.0092232 | 0.0092232 | 0.0092232 | 0.0 | 25.41 Comm | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.06 Other | | 0.002205 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32853 -330.41601 -330.41601 286.8224 218.79786 -30.848232 672.51757 -330.41601 0 32887 -330.42073 -330.42073 36.638657 70.080877 -14.593176 54.42827 -330.42073 0 Loop time of 0.059895 on 1 procs for 34 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.416010779 -330.420726673 -330.420726673 Force two-norm initial, final = 0.908439 0.115674 Force max component initial, final = 0.83359 0.0868919 Final line search alpha, max atom move = 8.78033e-07 7.62939e-08 Iterations, force evaluations = 34 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038991 | 0.038991 | 0.038991 | 0.0 | 65.10 Neigh | 0.014642 | 0.014642 | 0.014642 | 0.0 | 24.45 Comm | 0.0022402 | 0.0022402 | 0.0022402 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.003969 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 39 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 : 32887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32887 -330.33185 -330.33185 325.42868 177.04268 -27.275548 826.51891 -330.33185 0 32900 -330.33732 -330.33732 140.39996 210.32116 73.132626 137.74608 -330.33732 0 32921 -330.3386 -330.3386 29.158158 19.959168 28.422028 39.093279 -330.3386 0 Loop time of 0.057205 on 1 procs for 34 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.331853693 -330.338598427 -330.338598427 Force two-norm initial, final = 1.08373 0.0724295 Force max component initial, final = 1.02473 0.0484581 Final line search alpha, max atom move = 1.42322e-06 6.89666e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038082 | 0.038082 | 0.038082 | 0.0 | 66.57 Neigh | 0.013144 | 0.013144 | 0.013144 | 0.0 | 22.98 Comm | 0.002089 | 0.002089 | 0.002089 | 0.0 | 3.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.00382 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 32 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 : 32921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32921 -330.2404 -330.2404 319.60559 37.653138 36.562236 884.6014 -330.2404 0 32988 -330.25017 -330.25017 18.045734 21.958203 9.6217612 22.557237 -330.25017 0 Loop time of 0.0997989 on 1 procs for 67 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.240396674 -330.250167841 -330.250167841 Force two-norm initial, final = 1.13852 0.0469856 Force max component initial, final = 1.09707 0.027969 Final line search alpha, max atom move = 3.46437e-06 9.6895e-08 Iterations, force evaluations = 67 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064195 | 0.064195 | 0.064195 | 0.0 | 64.32 Neigh | 0.025298 | 0.025298 | 0.025298 | 0.0 | 25.35 Comm | 0.0036955 | 0.0036955 | 0.0036955 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.08 Other | | 0.006534 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32988 -330.15084 -330.15084 300.24647 -26.79393 35.698406 891.83494 -330.15084 0 33000 -330.15669 -330.15669 -63.14236 -68.307498 -94.777622 -26.341961 -330.15669 0 33035 -330.15811 -330.15811 26.161263 35.558275 -3.8080298 46.733545 -330.15811 0 Loop time of 0.117075 on 1 procs for 47 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.150843435 -330.15810521 -330.15810521 Force two-norm initial, final = 1.14983 0.0930076 Force max component initial, final = 1.10638 0.0579617 Final line search alpha, max atom move = 1.24978e-06 7.24395e-08 Iterations, force evaluations = 47 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078179 | 0.078179 | 0.078179 | 0.0 | 66.78 Neigh | 0.030487 | 0.030487 | 0.030487 | 0.0 | 26.04 Comm | 0.0029101 | 0.0029101 | 0.0029101 | 0.0 | 2.49 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.06 Other | | 0.005413 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 42 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 : 33035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33035 -330.06169 -330.06169 298.1537 -46.956087 30.757539 910.65964 -330.06169 0 33091 -330.07032 -330.07032 1.9183745 6.1979067 -13.184857 12.742074 -330.07032 0 Loop time of 0.188095 on 1 procs for 56 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.061686131 -330.070319342 -330.070319342 Force two-norm initial, final = 1.16297 0.035461 Force max component initial, final = 1.13009 0.0163672 Final line search alpha, max atom move = 9.3228e-06 1.52588e-07 Iterations, force evaluations = 56 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11406 | 0.11406 | 0.11406 | 0.0 | 60.64 Neigh | 0.061031 | 0.061031 | 0.061031 | 0.0 | 32.45 Comm | 0.0073533 | 0.0073533 | 0.0073533 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.04 Other | | 0.005569 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 61 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 : 33091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33091 -329.98219 -329.98219 272.45212 -60.212172 25.809613 851.75892 -329.98219 0 33100 -329.98711 -329.98711 76.270761 57.11959 64.154678 107.53801 -329.98711 0 33183 -329.9898 -329.9898 0.94717556 25.498328 -17.297348 -5.359454 -329.9898 0 Loop time of 0.278857 on 1 procs for 92 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.982190759 -329.989800595 -329.989800595 Force two-norm initial, final = 1.09748 0.0429649 Force max component initial, final = 1.05736 0.0316723 Final line search alpha, max atom move = 4.81771e-06 1.52588e-07 Iterations, force evaluations = 92 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15833 | 0.15833 | 0.15833 | 0.0 | 56.78 Neigh | 0.077882 | 0.077882 | 0.077882 | 0.0 | 27.93 Comm | 0.020518 | 0.020518 | 0.020518 | 0.0 | 7.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Other | | 0.022 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 33183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33183 -329.99578 -329.99578 -20.086634 18.416691 -13.544885 -65.131708 -329.99578 0 33186 -329.99579 -329.99579 6.2439123 10.666369 3.6263356 4.4390319 -329.99579 0 Loop time of 0.033416 on 1 procs for 3 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.995782338 -329.99579036 -329.99579036 Force two-norm initial, final = 0.0907464 0.0330805 Force max component initial, final = 0.0808823 0.013245 Final line search alpha, max atom move = 5.7602e-06 7.62939e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030328 | 0.030328 | 0.030328 | 0.0 | 90.76 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 2.17 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.001734 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33186 -329.92145 -329.92145 269.27261 -12.529198 43.640759 776.70626 -329.92145 0 33200 -329.92533 -329.92533 -39.681287 -45.584363 -14.594465 -58.865033 -329.92533 0 33225 -329.92615 -329.92615 8.9714713 5.8552661 -0.21156316 21.270711 -329.92615 0 Loop time of 0.14657 on 1 procs for 39 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.921454628 -329.926154633 -329.926154633 Force two-norm initial, final = 0.992319 0.039409 Force max component initial, final = 0.96451 0.0264093 Final line search alpha, max atom move = 8.19922e-06 2.16535e-07 Iterations, force evaluations = 39 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088928 | 0.088928 | 0.088928 | 0.0 | 60.67 Neigh | 0.050725 | 0.050725 | 0.050725 | 0.0 | 34.61 Comm | 0.0025368 | 0.0025368 | 0.0025368 | 0.0 | 1.73 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.04 Other | | 0.004305 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 42 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 : 33225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33225 -329.86561 -329.86561 251.71133 5.672648 35.905565 713.55578 -329.86561 0 33278 -329.87156 -329.87156 20.076187 23.603003 16.904739 19.72082 -329.87156 0 Loop time of 0.17785 on 1 procs for 53 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.865608614 -329.871563989 -329.871563989 Force two-norm initial, final = 0.913535 0.055078 Force max component initial, final = 0.886394 0.0293325 Final line search alpha, max atom move = 2.601e-06 7.62939e-08 Iterations, force evaluations = 53 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11409 | 0.11409 | 0.11409 | 0.0 | 64.15 Neigh | 0.053653 | 0.053653 | 0.053653 | 0.0 | 30.17 Comm | 0.0036182 | 0.0036182 | 0.0036182 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.05 Other | | 0.006407 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 54 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 : 33278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33278 -329.82631 -329.82631 216.36 17.267611 44.492832 587.31956 -329.82631 0 33300 -329.82945 -329.82945 22.228333 14.764051 16.728544 35.192404 -329.82945 0 33357 -329.83231 -329.83231 18.931009 18.105393 18.339407 20.348227 -329.83231 0 Loop time of 0.275451 on 1 procs for 79 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.826313091 -329.832308511 -329.832308511 Force two-norm initial, final = 0.757033 0.0462753 Force max component initial, final = 0.729813 0.025284 Final line search alpha, max atom move = 4.84981e-06 1.22622e-07 Iterations, force evaluations = 79 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17376 | 0.17376 | 0.17376 | 0.0 | 63.08 Neigh | 0.087887 | 0.087887 | 0.087887 | 0.0 | 31.91 Comm | 0.0053511 | 0.0053511 | 0.0053511 | 0.0 | 1.94 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.04 Other | | 0.008325 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 90 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 : 33357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33357 -329.80177 -329.80177 153.87372 -6.4674806 34.150588 433.93807 -329.80177 0 33383 -329.80307 -329.80307 8.9944955 12.363191 -17.463249 32.083545 -329.80307 0 Loop time of 0.1212 on 1 procs for 26 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.801768884 -329.803068609 -329.803068609 Force two-norm initial, final = 0.555874 0.0520533 Force max component initial, final = 0.539375 0.0398761 Final line search alpha, max atom move = 2.27601e-06 9.07582e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065334 | 0.065334 | 0.065334 | 0.0 | 53.91 Neigh | 0.033005 | 0.033005 | 0.033005 | 0.0 | 27.23 Comm | 0.0022321 | 0.0022321 | 0.0022321 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.04 Other | | 0.02058 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 34 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 : 33383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33383 -329.78232 -329.78232 93.796507 -24.145674 -11.986594 317.52179 -329.78232 0 33398 -329.78295 -329.78295 45.433409 29.795459 28.642198 77.862569 -329.78295 0 Loop time of 0.104701 on 1 procs for 15 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.782322281 -329.782953419 -329.782953419 Force two-norm initial, final = 0.406596 0.112256 Force max component initial, final = 0.394749 0.0967898 Final line search alpha, max atom move = 7.88244e-07 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076261 | 0.076261 | 0.076261 | 0.0 | 72.84 Neigh | 0.023759 | 0.023759 | 0.023759 | 0.0 | 22.69 Comm | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.04 Other | | 0.003008 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 22 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 : 33398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33398 -329.77042 -329.77042 90.772749 -3.4906352 27.754885 248.054 -329.77042 0 33400 -329.77044 -329.77044 -15.49598 -8.0568707 -5.2678804 -33.16319 -329.77044 0 33412 -329.77085 -329.77085 25.997071 30.769992 22.325943 24.895278 -329.77085 0 Loop time of 0.0797591 on 1 procs for 14 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.770424037 -329.770850601 -329.770850601 Force two-norm initial, final = 0.317372 0.0639338 Force max component initial, final = 0.308409 0.0382625 Final line search alpha, max atom move = 1.73822e-06 6.65086e-08 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054733 | 0.054733 | 0.054733 | 0.0 | 68.62 Neigh | 0.020755 | 0.020755 | 0.020755 | 0.0 | 26.02 Comm | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 1.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.05 Other | | 0.002819 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 18 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 : 33412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33412 -329.76569 -329.76569 42.470993 15.088823 19.245111 93.079045 -329.76569 0 33413 -329.76569 -329.76569 42.470993 15.088823 19.245111 93.079045 -329.76569 0 Loop time of 0.030421 on 1 procs for 1 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.765694663 -329.765694663 -329.765694663 Force two-norm initial, final = 0.127859 0.127859 Force max component initial, final = 0.115736 0.115736 Final line search alpha, max atom move = 6.59206e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028243 | 0.028243 | 0.028243 | 0.0 | 92.84 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 2.38 Comm | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.001037 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 33413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33413 -329.76741 -329.76741 37.099775 24.750643 16.270823 70.277858 -329.76741 0 33414 -329.76741 -329.76741 37.099775 24.750643 16.270823 70.277858 -329.76741 0 Loop time of 0.029053 on 1 procs for 1 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.767414775 -329.767414775 -329.767414775 Force two-norm initial, final = 0.102797 0.102797 Force max component initial, final = 0.0873847 0.0873847 Final line search alpha, max atom move = 8.73081e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026081 | 0.026081 | 0.026081 | 0.0 | 89.77 Neigh | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 3.83 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.06 Other | | 0.001339 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 33414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33414 -329.77598 -329.77598 8.3615185 56.866836 12.817677 -44.599958 -329.77598 0 33417 -329.77599 -329.77599 2.2012098 -3.3742079 -3.1642847 13.142122 -329.77599 0 Loop time of 0.0552351 on 1 procs for 3 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.775977103 -329.77598877 -329.77598877 Force two-norm initial, final = 0.0942587 0.0291428 Force max component initial, final = 0.0707092 0.0163423 Final line search alpha, max atom move = 7.49774e-06 1.2253e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048818 | 0.048818 | 0.048818 | 0.0 | 88.38 Neigh | 0.003263 | 0.003263 | 0.003263 | 0.0 | 5.91 Comm | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.05 Other | | 0.002256 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33417 -329.79141 -329.79141 -56.308223 39.318422 -10.045582 -198.19751 -329.79141 0 33424 -329.79174 -329.79174 64.351196 47.930621 46.241555 98.881411 -329.79174 0 Loop time of 0.053472 on 1 procs for 7 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.791411082 -329.791735465 -329.791735465 Force two-norm initial, final = 0.260416 0.15018 Force max component initial, final = 0.246443 0.12296 Final line search alpha, max atom move = 3.76684e-07 4.63171e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031808 | 0.031808 | 0.031808 | 0.0 | 59.48 Neigh | 0.003444 | 0.003444 | 0.003444 | 0.0 | 6.44 Comm | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.04 Other | | 0.0174 | | | 32.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33424 -329.81459 -329.81459 -34.252938 84.895809 31.769083 -219.42371 -329.81459 0 33426 -329.81465 -329.81465 68.095968 79.918518 65.465068 58.904318 -329.81465 0 Loop time of 0.032805 on 1 procs for 2 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.814588763 -329.814648911 -329.814648911 Force two-norm initial, final = 0.314817 0.183335 Force max component initial, final = 0.272798 0.0993399 Final line search alpha, max atom move = 2.95302e-07 2.93353e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029305 | 0.029305 | 0.029305 | 0.0 | 89.33 Neigh | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 3.48 Comm | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.06 Other | | 0.001715 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33426 -329.84423 -329.84423 -71.222468 96.585709 42.444946 -352.69806 -329.84423 0 33450 -329.84942 -329.84942 8.0247255 13.03307 -7.6587798 18.699886 -329.84942 0 Loop time of 0.111927 on 1 procs for 24 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.844228823 -329.849415509 -329.849415509 Force two-norm initial, final = 0.512771 0.0533965 Force max component initial, final = 0.438446 0.023248 Final line search alpha, max atom move = 3.63857e-06 8.45896e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078918 | 0.078918 | 0.078918 | 0.0 | 70.51 Neigh | 0.015149 | 0.015149 | 0.015149 | 0.0 | 13.53 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 12.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.05 Other | | 0.003461 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33450 -329.89117 -329.89117 -187.99202 4.5734118 -42.525467 -526.024 -329.89117 0 33460 -329.8937 -329.8937 44.341295 62.771256 55.259568 14.993061 -329.8937 0 Loop time of 0.0795169 on 1 procs for 10 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.891172032 -329.893699065 -329.893699065 Force two-norm initial, final = 0.684293 0.129297 Force max component initial, final = 0.653775 0.0779864 Final line search alpha, max atom move = 4.55908e-07 3.55546e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053193 | 0.053193 | 0.053193 | 0.0 | 66.90 Neigh | 0.022954 | 0.022954 | 0.022954 | 0.0 | 28.87 Comm | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.03 Other | | 0.002183 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 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 : 33460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33460 -329.94458 -329.94458 -183.5811 42.52022 13.313117 -606.57665 -329.94458 0 33494 -329.95383 -329.95383 24.807127 38.729108 10.759922 24.932351 -329.95383 0 Loop time of 0.097625 on 1 procs for 34 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.944579703 -329.953831654 -329.953831654 Force two-norm initial, final = 0.794395 0.0685583 Force max component initial, final = 0.753663 0.0480977 Final line search alpha, max atom move = 1.61533e-06 7.76936e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081395 | 0.081395 | 0.081395 | 0.0 | 83.38 Neigh | 0.01088 | 0.01088 | 0.01088 | 0.0 | 11.15 Comm | 0.0018628 | 0.0018628 | 0.0018628 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.05 Other | | 0.003437 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33494 -330.01889 -330.01889 -223.77959 48.294815 -34.849195 -684.7844 -330.01889 0 33500 -330.02238 -330.02238 337.78724 311.70703 608.03581 93.618888 -330.02238 0 33574 -330.02738 -330.02738 21.074333 20.767578 20.947389 21.508031 -330.02738 0 Loop time of 0.128444 on 1 procs for 80 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.018891472 -330.027375171 -330.027375171 Force two-norm initial, final = 0.883828 0.0506307 Force max component initial, final = 0.850515 0.0267178 Final line search alpha, max atom move = 3.37782e-06 9.0248e-08 Iterations, force evaluations = 80 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082248 | 0.082248 | 0.082248 | 0.0 | 64.03 Neigh | 0.035545 | 0.035545 | 0.035545 | 0.0 | 27.67 Comm | 0.0041347 | 0.0041347 | 0.0041347 | 0.0 | 3.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.06 Other | | 0.006415 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 33574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33574 -330.10268 -330.10268 -231.48645 66.353101 -23.298665 -737.51379 -330.10268 0 33590 -330.10832 -330.10832 60.021291 60.242199 38.050559 81.771116 -330.10832 0 Loop time of 0.0374138 on 1 procs for 16 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.102678555 -330.108319064 -330.108319064 Force two-norm initial, final = 0.954717 0.146676 Force max component initial, final = 0.915655 0.101547 Final line search alpha, max atom move = 2.84823e-07 2.8923e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026525 | 0.026525 | 0.026525 | 0.0 | 70.90 Neigh | 0.00721 | 0.00721 | 0.00721 | 0.0 | 19.27 Comm | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002383 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33590 -330.18708 -330.18708 -196.82065 100.51137 -0.36252616 -690.61078 -330.18708 0 33600 -330.19162 -330.19162 -96.189165 -33.021103 50.33326 -305.87965 -330.19162 0 33660 -330.19728 -330.19728 1.5478035 7.0795582 14.04721 -16.483358 -330.19728 0 Loop time of 0.12263 on 1 procs for 70 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.187077124 -330.19727896 -330.19727896 Force two-norm initial, final = 0.899709 0.0426689 Force max component initial, final = 0.857081 0.0204623 Final line search alpha, max atom move = 3.72851e-06 7.62939e-08 Iterations, force evaluations = 70 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077674 | 0.077674 | 0.077674 | 0.0 | 63.34 Neigh | 0.032778 | 0.032778 | 0.032778 | 0.0 | 26.73 Comm | 0.0044012 | 0.0044012 | 0.0044012 | 0.0 | 3.59 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.08 Other | | 0.007654 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 74 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 : 33660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33660 -330.2772 -330.2772 -269.52026 1.213208 -11.810806 -797.96318 -330.2772 0 33688 -330.28495 -330.28495 18.082174 31.943861 7.2418767 15.060783 -330.28495 0 Loop time of 0.0513701 on 1 procs for 28 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.277204376 -330.28494522 -330.28494522 Force two-norm initial, final = 1.02652 0.0789286 Force max component initial, final = 0.989998 0.0396069 Final line search alpha, max atom move = 1.92628e-06 7.62939e-08 Iterations, force evaluations = 28 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036753 | 0.036753 | 0.036753 | 0.0 | 71.55 Neigh | 0.0093837 | 0.0093837 | 0.0093837 | 0.0 | 18.27 Comm | 0.0017488 | 0.0017488 | 0.0017488 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003442 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33688 -330.35961 -330.35961 -259.43554 -47.454997 0.17543267 -731.02705 -330.35961 0 33700 -330.36697 -330.36697 10.296554 -179.45059 169.51723 40.823025 -330.36697 0 33783 -330.37569 -330.37569 -6.8189979 -8.450073 -2.4055607 -9.6013599 -330.37569 0 Loop time of 0.149811 on 1 procs for 95 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.359610108 -330.375686692 -330.375686692 Force two-norm initial, final = 0.951983 0.0247494 Force max component initial, final = 0.906621 0.0119112 Final line search alpha, max atom move = 1.23766e-05 1.4742e-07 Iterations, force evaluations = 95 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095465 | 0.095465 | 0.095465 | 0.0 | 63.72 Neigh | 0.039494 | 0.039494 | 0.039494 | 0.0 | 26.36 Comm | 0.0053825 | 0.0053825 | 0.0053825 | 0.0 | 3.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.07 Other | | 0.009342 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 84 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 : 33783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33783 -330.44631 -330.44631 -294.07076 -175.5971 20.941843 -727.55703 -330.44631 0 33800 -330.45106 -330.45106 57.68526 227.72159 85.651046 -140.31686 -330.45106 0 33804 -330.45129 -330.45129 45.586642 59.243573 20.124847 57.391504 -330.45129 0 Loop time of 0.0421491 on 1 procs for 21 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.446309383 -330.451291222 -330.451291222 Force two-norm initial, final = 0.95761 0.112298 Force max component initial, final = 0.901988 0.0734162 Final line search alpha, max atom move = 8.12839e-07 5.96755e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029914 | 0.029914 | 0.029914 | 0.0 | 70.97 Neigh | 0.0079756 | 0.0079756 | 0.0079756 | 0.0 | 18.92 Comm | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 3.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.002815 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 33804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33804 -330.50663 -330.50663 -216.02246 -184.59907 73.833662 -537.30197 -330.50663 0 33822 -330.51071 -330.51071 50.297977 61.156041 46.703172 43.034718 -330.51071 0 Loop time of 0.037328 on 1 procs for 18 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.506628694 -330.510706938 -330.510706938 Force two-norm initial, final = 0.737516 0.132786 Force max component initial, final = 0.665868 0.0757701 Final line search alpha, max atom move = 3.9405e-07 2.98573e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027089 | 0.027089 | 0.027089 | 0.0 | 72.57 Neigh | 0.0064273 | 0.0064273 | 0.0064273 | 0.0 | 17.22 Comm | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002517 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 33822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33822 -330.54805 -330.54805 -155.68395 -226.4603 143.30695 -383.89851 -330.54805 0 33844 -330.55061 -330.55061 79.626956 44.250201 75.269827 119.36084 -330.55061 0 Loop time of 0.0487931 on 1 procs for 22 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.548045071 -330.550611803 -330.550611803 Force two-norm initial, final = 0.592195 0.192705 Force max component initial, final = 0.475619 0.147899 Final line search alpha, max atom move = 2.57926e-07 3.8147e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033428 | 0.033428 | 0.033428 | 0.0 | 68.51 Neigh | 0.010359 | 0.010359 | 0.010359 | 0.0 | 21.23 Comm | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.003221 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 23 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 : 33844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33844 -330.56658 -330.56658 -31.777596 -224.8617 218.79741 -89.268507 -330.56658 0 33895 -330.57064 -330.57064 35.373624 93.241743 -11.811338 24.690467 -330.57064 0 Loop time of 0.145024 on 1 procs for 51 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.566579157 -330.570641327 -330.570641327 Force two-norm initial, final = 0.412138 0.130274 Force max component initial, final = 0.278517 0.115523 Final line search alpha, max atom move = 6.23038e-07 7.1975e-08 Iterations, force evaluations = 51 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088455 | 0.088455 | 0.088455 | 0.0 | 60.99 Neigh | 0.047347 | 0.047347 | 0.047347 | 0.0 | 32.65 Comm | 0.0031278 | 0.0031278 | 0.0031278 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Other | | 0.00603 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 33895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33895 -330.56683 -330.56683 38.493447 -117.39626 189.21925 43.657354 -330.56683 0 33900 -330.56687 -330.56687 -83.200526 -44.195854 -110.72766 -94.678069 -330.56687 0 33903 -330.56694 -330.56694 109.21417 139.374 76.460296 111.80822 -330.56694 0 Loop time of 0.0496111 on 1 procs for 8 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.566833401 -330.566935005 -330.566935005 Force two-norm initial, final = 0.286021 0.245459 Force max component initial, final = 0.234349 0.172653 Final line search alpha, max atom move = 1.44784e-07 2.49975e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046685 | 0.046685 | 0.046685 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 1.41 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.03 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.05 Other | | 0.002187 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33903 -330.54665 -330.54665 220.9851 15.68705 312.37329 334.89497 -330.54665 0 33918 -330.54777 -330.54777 79.536093 122.92901 33.228043 82.451229 -330.54777 0 Loop time of 0.0667558 on 1 procs for 15 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.546652085 -330.547765458 -330.547765458 Force two-norm initial, final = 0.576977 0.193378 Force max component initial, final = 0.414741 0.1523 Final line search alpha, max atom move = 2.50472e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039351 | 0.039351 | 0.039351 | 0.0 | 58.95 Neigh | 0.024292 | 0.024292 | 0.024292 | 0.0 | 36.39 Comm | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.04 Other | | 0.002086 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 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 : 33918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33918 -330.51732 -330.51732 262.00067 57.548637 281.64996 446.80341 -330.51732 0 33937 -330.51942 -330.51942 83.602211 56.730718 107.77671 86.299209 -330.51942 0 Loop time of 0.067894 on 1 procs for 19 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.517319247 -330.519419501 -330.519419501 Force two-norm initial, final = 0.675061 0.189456 Force max component initial, final = 0.553407 0.133509 Final line search alpha, max atom move = 1.84082e-07 2.45766e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025246 | 0.025246 | 0.025246 | 0.0 | 37.18 Neigh | 0.022954 | 0.022954 | 0.022954 | 0.0 | 33.81 Comm | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.04 Other | | 0.0185 | | | 27.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33937 -330.48537 -330.48537 289.10402 9.3368304 343.32272 514.65252 -330.48537 0 33952 -330.48719 -330.48719 59.042321 28.602508 107.43979 41.084668 -330.48719 0 Loop time of 0.065043 on 1 procs for 15 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.485371126 -330.487188655 -330.487188655 Force two-norm initial, final = 0.77744 0.159723 Force max component initial, final = 0.637557 0.133116 Final line search alpha, max atom move = 2.86569e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055452 | 0.055452 | 0.055452 | 0.0 | 85.25 Neigh | 0.0062876 | 0.0062876 | 0.0062876 | 0.0 | 9.67 Comm | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Other | | 0.00215 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 15 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 : 33952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33952 -330.45317 -330.45317 255.09452 -27.217992 318.16192 474.33964 -330.45317 0 33963 -330.45522 -330.45522 13.977372 5.9222581 29.847244 6.1626134 -330.45522 0 Loop time of 0.054126 on 1 procs for 11 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.453166007 -330.455219808 -330.455219808 Force two-norm initial, final = 0.731578 0.0891277 Force max component initial, final = 0.587751 0.036988 Final line search alpha, max atom move = 1.03133e-06 3.8147e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024651 | 0.024651 | 0.024651 | 0.0 | 45.54 Neigh | 0.0258 | 0.0258 | 0.0258 | 0.0 | 47.67 Comm | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.06 Other | | 0.002491 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33963 -330.42601 -330.42601 179.67469 -53.147625 199.56699 392.6047 -330.42601 0 34000 -330.43004 -330.43004 -1.6304757 119.95108 -160.13003 35.287526 -330.43004 0 34010 -330.4305 -330.4305 50.582953 73.037508 29.563249 49.148103 -330.4305 0 Loop time of 0.0840702 on 1 procs for 47 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426006483 -330.430495864 -330.430495864 Force two-norm initial, final = 0.56528 0.115995 Force max component initial, final = 0.486592 0.0905496 Final line search alpha, max atom move = 6.15848e-07 5.57648e-08 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055601 | 0.055601 | 0.055601 | 0.0 | 66.14 Neigh | 0.019351 | 0.019351 | 0.019351 | 0.0 | 23.02 Comm | 0.0031574 | 0.0031574 | 0.0031574 | 0.0 | 3.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.09 Other | | 0.005867 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34010 -330.41003 -330.41003 175.07813 28.106024 149.65531 347.47306 -330.41003 0 34025 -330.41063 -330.41063 14.835641 7.8757262 6.6644965 29.966699 -330.41063 0 Loop time of 0.0308499 on 1 procs for 15 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.410030228 -330.410628038 -330.410628038 Force two-norm initial, final = 0.476806 0.0498505 Force max component initial, final = 0.430717 0.0371439 Final line search alpha, max atom move = 4.74064e-06 1.76086e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02018 | 0.02018 | 0.02018 | 0.0 | 65.41 Neigh | 0.0077915 | 0.0077915 | 0.0077915 | 0.0 | 25.26 Comm | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.001808 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34025 -330.39906 -330.39906 99.594597 -16.059195 78.28575 236.55724 -330.39906 0 34041 -330.39961 -330.39961 0.5937026 4.4423535 -22.897493 20.236248 -330.39961 0 Loop time of 0.037847 on 1 procs for 16 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.399058441 -330.399614012 -330.399614012 Force two-norm initial, final = 0.317999 0.0518695 Force max component initial, final = 0.293277 0.0283899 Final line search alpha, max atom move = 3.08883e-06 8.76915e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025711 | 0.025711 | 0.025711 | 0.0 | 67.93 Neigh | 0.0081644 | 0.0081644 | 0.0081644 | 0.0 | 21.57 Comm | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002553 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34041 -330.39807 -330.39807 44.787966 10.387673 -2.3833727 126.3596 -330.39807 0 34042 -330.39807 -330.39807 44.787966 10.387673 -2.3833727 126.3596 -330.39807 0 Loop time of 0.014143 on 1 procs for 1 steps with 116 atoms 113.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.398072447 -330.398072447 -330.398072447 Force two-norm initial, final = 0.163949 0.163949 Force max component initial, final = 0.156673 0.156673 Final line search alpha, max atom move = 2.43481e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01198 | 0.01198 | 0.01198 | 0.0 | 84.70 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 5.11 Comm | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.12 Other | | 0.001032 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34042 -330.4064 -330.4064 48.938753 46.731671 -32.253435 132.33802 -330.4064 0 34049 -330.40641 -330.40641 41.449254 39.802503 -36.354623 120.89988 -330.40641 0 Loop time of 0.0360961 on 1 procs for 7 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.406404987 -330.406406294 -330.406406294 Force two-norm initial, final = 0.182199 0.16809 Force max component initial, final = 0.164086 0.149904 Final line search alpha, max atom move = 2.54476e-07 3.8147e-08 Iterations, force evaluations = 7 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024656 | 0.024656 | 0.024656 | 0.0 | 68.31 Neigh | 0.0066473 | 0.0066473 | 0.0066473 | 0.0 | 18.42 Comm | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 6.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.14 Other | | 0.002532 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 34049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34049 -330.42347 -330.42347 3.6928109 97.261859 -114.57713 28.393704 -330.42347 0 34071 -330.42372 -330.42372 20.56352 28.826163 25.11333 7.751066 -330.42372 0 Loop time of 0.0478499 on 1 procs for 22 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.423473602 -330.423719032 -330.423719032 Force two-norm initial, final = 0.194539 0.0528718 Force max component initial, final = 0.142065 0.0357372 Final line search alpha, max atom move = 4.00845e-06 1.43251e-07 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03251 | 0.03251 | 0.03251 | 0.0 | 67.94 Neigh | 0.010269 | 0.010269 | 0.010269 | 0.0 | 21.46 Comm | 0.001801 | 0.001801 | 0.001801 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Other | | 0.003225 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 34071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34071 -330.4473 -330.4473 -59.868072 91.226531 -96.093448 -174.7373 -330.4473 0 34082 -330.44766 -330.44766 -25.00901 -19.197594 -33.395833 -22.433603 -330.44766 0 Loop time of 0.026298 on 1 procs for 11 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.447301506 -330.447658272 -330.447658272 Force two-norm initial, final = 0.281906 0.060065 Force max component initial, final = 0.216654 0.0414073 Final line search alpha, max atom move = 1.88473e-06 7.80417e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019444 | 0.019444 | 0.019444 | 0.0 | 73.94 Neigh | 0.0032949 | 0.0032949 | 0.0032949 | 0.0 | 12.53 Comm | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.07 Other | | 0.0027 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34082 -330.47501 -330.47501 -144.20759 33.897023 -190.88506 -275.63472 -330.47501 0 34096 -330.47576 -330.47576 10.326248 -2.6697101 11.126752 22.521701 -330.47576 0 Loop time of 0.0349779 on 1 procs for 14 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.475009119 -330.475763125 -330.475763125 Force two-norm initial, final = 0.430026 0.0460879 Force max component initial, final = 0.341741 0.0279241 Final line search alpha, max atom move = 5.46437e-06 1.52588e-07 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025043 | 0.025043 | 0.025043 | 0.0 | 71.60 Neigh | 0.0062504 | 0.0062504 | 0.0062504 | 0.0 | 17.87 Comm | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.08 Other | | 0.002433 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 34096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34096 -330.50395 -330.50395 -135.46125 35.892088 -173.46642 -268.80943 -330.50395 0 34100 -330.50418 -330.50418 -301.85665 -455.197 -97.494181 -352.87877 -330.50418 0 34109 -330.50515 -330.50515 14.802531 -4.7801497 20.537994 28.649748 -330.50515 0 Loop time of 0.0273392 on 1 procs for 13 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.50394731 -330.505150979 -330.505150979 Force two-norm initial, final = 0.416717 0.0682532 Force max component initial, final = 0.333227 0.0355165 Final line search alpha, max atom move = 1.3067e-06 4.64095e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020869 | 0.020869 | 0.020869 | 0.0 | 76.33 Neigh | 0.003691 | 0.003691 | 0.003691 | 0.0 | 13.50 Comm | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 3.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.11 Other | | 0.001849 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34109 -330.53178 -330.53178 -136.14813 31.44917 -181.54453 -258.34903 -330.53178 0 34120 -330.53257 -330.53257 37.08617 29.617423 32.108035 49.533053 -330.53257 0 Loop time of 0.0648079 on 1 procs for 11 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.531784675 -330.532571189 -330.532571189 Force two-norm initial, final = 0.403201 0.0937881 Force max component initial, final = 0.32021 0.0613947 Final line search alpha, max atom move = 7.26674e-07 4.4614e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0437 | 0.0437 | 0.0437 | 0.0 | 67.43 Neigh | 0.018311 | 0.018311 | 0.018311 | 0.0 | 28.25 Comm | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.05 Other | | 0.001876 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 34120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34120 -330.55315 -330.55315 -82.723288 90.985275 -166.44095 -172.71419 -330.55315 0 34132 -330.55419 -330.55419 72.576018 80.663644 29.790151 107.27426 -330.55419 0 Loop time of 0.0667789 on 1 procs for 12 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.553152117 -330.554189535 -330.554189535 Force two-norm initial, final = 0.334553 0.177953 Force max component initial, final = 0.214034 0.13294 Final line search alpha, max atom move = 2.86948e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043759 | 0.043759 | 0.043759 | 0.0 | 65.53 Neigh | 0.0039675 | 0.0039675 | 0.0039675 | 0.0 | 5.94 Comm | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Other | | 0.01803 | | | 26.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 34132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34132 -330.56463 -330.56463 22.524891 211.78851 -151.79309 7.5792581 -330.56463 0 34146 -330.56551 -330.56551 35.790558 36.5238 15.477174 55.370701 -330.56551 0 Loop time of 0.0661199 on 1 procs for 14 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.564632174 -330.565509879 -330.565509879 Force two-norm initial, final = 0.328813 0.0890767 Force max component initial, final = 0.262416 0.0686079 Final line search alpha, max atom move = 8.45934e-07 5.80377e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045593 | 0.045593 | 0.045593 | 0.0 | 68.95 Neigh | 0.016509 | 0.016509 | 0.016509 | 0.0 | 24.97 Comm | 0.001133 | 0.001133 | 0.001133 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.05 Other | | 0.002852 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 34146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34146 -330.55987 -330.55987 82.136577 252.36458 -133.93035 127.97551 -330.55987 0 34149 -330.55991 -330.55991 56.125552 101.67671 7.0299692 59.669979 -330.55991 0 Loop time of 0.0559211 on 1 procs for 3 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.559870106 -330.559907138 -330.559907138 Force two-norm initial, final = 0.388607 0.148177 Force max component initial, final = 0.312687 0.12596 Final line search alpha, max atom move = 4.94769e-07 6.23211e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052999 | 0.052999 | 0.052999 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.06 Other | | 0.002242 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3658 ave 3658 max 3658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34149 -330.53299 -330.53299 198.26587 368.97317 -104.97509 330.79952 -330.53299 0 34164 -330.53384 -330.53384 -1.6481216 -23.149035 22.161267 -3.9565967 -330.53384 0 Loop time of 0.0884519 on 1 procs for 15 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.53298677 -330.533835928 -330.533835928 Force two-norm initial, final = 0.637437 0.0439714 Force max component initial, final = 0.457181 0.0286788 Final line search alpha, max atom move = 5.32057e-06 1.52588e-07 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060211 | 0.060211 | 0.060211 | 0.0 | 68.07 Neigh | 0.0074301 | 0.0074301 | 0.0074301 | 0.0 | 8.40 Comm | 0.017229 | 0.017229 | 0.017229 | 0.0 | 19.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Other | | 0.003548 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34164 -330.48386 -330.48386 212.26474 231.95022 -54.087155 458.93117 -330.48386 0 34185 -330.4863 -330.4863 31.399286 33.60991 27.127862 33.460085 -330.4863 0 Loop time of 0.0902441 on 1 procs for 21 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.483863245 -330.486298241 -330.486298241 Force two-norm initial, final = 0.666658 0.0711094 Force max component initial, final = 0.568755 0.0416566 Final line search alpha, max atom move = 2.03218e-06 8.46538e-08 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04373 | 0.04373 | 0.04373 | 0.0 | 48.46 Neigh | 0.021816 | 0.021816 | 0.021816 | 0.0 | 24.17 Comm | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.05 Other | | 0.02299 | | | 25.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34185 -330.41549 -330.41549 287.95077 223.28985 -18.146151 658.7086 -330.41549 0 34200 -330.4193 -330.4193 14.95988 -17.778273 12.307975 50.349939 -330.4193 0 34205 -330.41955 -330.41955 102.64958 133.25582 13.545802 161.14712 -330.41955 0 Loop time of 0.0986252 on 1 procs for 20 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.415488779 -330.419552686 -330.419552686 Force two-norm initial, final = 0.892448 0.262917 Force max component initial, final = 0.816483 0.199716 Final line search alpha, max atom move = 1.0895e-07 2.17591e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069315 | 0.069315 | 0.069315 | 0.0 | 70.28 Neigh | 0.024415 | 0.024415 | 0.024415 | 0.0 | 24.76 Comm | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 1.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.003151 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34205 -330.33223 -330.33223 380.24539 234.66994 -5.5875368 911.65376 -330.33223 0 34237 -330.33939 -330.33939 55.30071 61.133252 56.182666 48.586212 -330.33939 0 Loop time of 0.101586 on 1 procs for 32 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.332234864 -330.339388373 -330.339388373 Force two-norm initial, final = 1.19706 0.126298 Force max component initial, final = 1.13022 0.0758204 Final line search alpha, max atom move = 3.89487e-07 2.9531e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068156 | 0.068156 | 0.068156 | 0.0 | 67.09 Neigh | 0.027739 | 0.027739 | 0.027739 | 0.0 | 27.31 Comm | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.05 Other | | 0.003686 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34237 -330.2445 -330.2445 334.69389 76.505876 61.505924 866.06987 -330.2445 0 34269 -330.25027 -330.25027 20.177044 46.833858 -13.461845 27.159119 -330.25027 0 Loop time of 0.121741 on 1 procs for 32 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.2445022 -330.250269834 -330.250269834 Force two-norm initial, final = 1.11503 0.0817366 Force max component initial, final = 1.07406 0.0581143 Final line search alpha, max atom move = 1.31283e-06 7.62939e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1016 | 0.1016 | 0.1016 | 0.0 | 83.45 Neigh | 0.014567 | 0.014567 | 0.014567 | 0.0 | 11.97 Comm | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.04 Other | | 0.003469 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 39 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 : 34269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34269 -330.15004 -330.15004 296.1047 -7.8426016 7.7138524 888.44286 -330.15004 0 34292 -330.15719 -330.15719 46.657615 24.942218 36.425349 78.605279 -330.15719 0 Loop time of 0.0944982 on 1 procs for 23 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.15003817 -330.157186253 -330.157186253 Force two-norm initial, final = 1.14072 0.13258 Force max component initial, final = 1.10217 0.0974887 Final line search alpha, max atom move = 3.91492e-07 3.81661e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0664 | 0.0664 | 0.0664 | 0.0 | 70.27 Neigh | 0.022835 | 0.022835 | 0.022835 | 0.0 | 24.16 Comm | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.05 Other | | 0.003442 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 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 : 34292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34292 -330.05813 -330.05813 316.98882 -64.287368 69.400318 945.85351 -330.05813 0 34300 -330.06374 -330.06374 37.406534 110.565 55.242742 -53.588143 -330.06374 0 34349 -330.07057 -330.07057 34.99159 49.042357 26.252166 29.680246 -330.07057 0 Loop time of 0.175654 on 1 procs for 57 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.05813401 -330.070570991 -330.070570991 Force two-norm initial, final = 1.21383 0.0954231 Force max component initial, final = 1.17373 0.0608973 Final line search alpha, max atom move = 1.13756e-06 6.92744e-08 Iterations, force evaluations = 57 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11504 | 0.11504 | 0.11504 | 0.0 | 65.50 Neigh | 0.039462 | 0.039462 | 0.039462 | 0.0 | 22.47 Comm | 0.0033603 | 0.0033603 | 0.0033603 | 0.0 | 1.91 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.04 Other | | 0.0177 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 62 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 : 34349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34349 -329.98129 -329.98129 302.7764 -22.060898 65.249906 865.1402 -329.98129 0 34400 -329.99065 -329.99065 -21.032091 -48.217749 -24.997874 10.119348 -329.99065 0 34435 -329.99283 -329.99283 13.785636 5.5802105 3.6590944 32.117604 -329.99283 0 Loop time of 0.172011 on 1 procs for 86 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.981294923 -329.992834523 -329.992834523 Force two-norm initial, final = 1.11007 0.0589234 Force max component initial, final = 1.07393 0.0398632 Final line search alpha, max atom move = 2.71207e-06 1.08112e-07 Iterations, force evaluations = 86 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12115 | 0.12115 | 0.12115 | 0.0 | 70.43 Neigh | 0.038108 | 0.038108 | 0.038108 | 0.0 | 22.15 Comm | 0.0042892 | 0.0042892 | 0.0042892 | 0.0 | 2.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.07 Other | | 0.008337 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34435 -330.00191 -330.00191 -19.026228 -5.0781041 7.682562 -59.683142 -330.00191 0 34458 -330.0024 -330.0024 22.11675 -2.0978352 -5.2974067 73.74549 -330.0024 0 Loop time of 0.067507 on 1 procs for 23 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.001908562 -330.002400994 -330.002400994 Force two-norm initial, final = 0.0957442 0.0965858 Force max component initial, final = 0.0741141 0.0915794 Final line search alpha, max atom move = 1.13952e-06 1.04357e-07 Iterations, force evaluations = 23 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042529 | 0.042529 | 0.042529 | 0.0 | 63.00 Neigh | 0.017491 | 0.017491 | 0.017491 | 0.0 | 25.91 Comm | 0.0026097 | 0.0026097 | 0.0026097 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.08 Other | | 0.004826 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34458 -329.92671 -329.92671 283.20818 -30.00494 36.828164 842.80132 -329.92671 0 34475 -329.93239 -329.93239 45.313948 54.39601 55.091758 26.454077 -329.93239 0 Loop time of 0.0374589 on 1 procs for 17 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.926713072 -329.932387623 -329.932387623 Force two-norm initial, final = 1.08159 0.119466 Force max component initial, final = 1.04652 0.0684355 Final line search alpha, max atom move = 4.30255e-07 2.94447e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024068 | 0.024068 | 0.024068 | 0.0 | 64.25 Neigh | 0.0096459 | 0.0096459 | 0.0096459 | 0.0 | 25.75 Comm | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Other | | 0.002316 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 25 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 : 34475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34475 -329.87176 -329.87176 284.55989 51.8683 93.71574 708.09563 -329.87176 0 34500 -329.87664 -329.87664 -262.68952 -352.2893 -169.99244 -265.78682 -329.87664 0 34546 -329.87948 -329.87948 19.653009 40.962973 -28.449739 46.445792 -329.87948 0 Loop time of 0.113261 on 1 procs for 71 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.871759979 -329.87948241 -329.87948241 Force two-norm initial, final = 0.91463 0.0891758 Force max component initial, final = 0.879552 0.0576912 Final line search alpha, max atom move = 1.19632e-06 6.90168e-08 Iterations, force evaluations = 71 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069543 | 0.069543 | 0.069543 | 0.0 | 61.40 Neigh | 0.032214 | 0.032214 | 0.032214 | 0.0 | 28.44 Comm | 0.0042994 | 0.0042994 | 0.0042994 | 0.0 | 3.80 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.07 Other | | 0.007106 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34546 -329.83557 -329.83557 209.86302 33.898432 1.1710667 594.51955 -329.83557 0 34584 -329.83824 -329.83824 53.916011 -34.301135 99.457392 96.591775 -329.83824 0 Loop time of 0.072686 on 1 procs for 38 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.835573167 -329.838237552 -329.838237552 Force two-norm initial, final = 0.757791 0.180268 Force max component initial, final = 0.738742 0.123634 Final line search alpha, max atom move = 2.78629e-07 3.4448e-08 Iterations, force evaluations = 38 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047199 | 0.047199 | 0.047199 | 0.0 | 64.93 Neigh | 0.017881 | 0.017881 | 0.017881 | 0.0 | 24.60 Comm | 0.0026805 | 0.0026805 | 0.0026805 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.08 Other | | 0.004868 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 42 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 : 34584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34584 -329.80659 -329.80659 191.04897 -58.808725 117.80333 514.15229 -329.80659 0 34600 -329.80792 -329.80792 44.951536 62.863857 61.868025 10.122725 -329.80792 0 34639 -329.80899 -329.80899 5.1185376 8.050891 5.6882513 1.6164705 -329.80899 0 Loop time of 0.101398 on 1 procs for 55 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.80658909 -329.808993659 -329.808993659 Force two-norm initial, final = 0.670388 0.0232317 Force max component initial, final = 0.639026 0.0100103 Final line search alpha, max atom move = 1.42916e-05 1.43064e-07 Iterations, force evaluations = 55 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066994 | 0.066994 | 0.066994 | 0.0 | 66.07 Neigh | 0.023658 | 0.023658 | 0.023658 | 0.0 | 23.33 Comm | 0.0036993 | 0.0036993 | 0.0036993 | 0.0 | 3.65 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.09 Other | | 0.006943 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 34639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34639 -329.78777 -329.78777 93.625994 -24.182479 14.358788 290.70167 -329.78777 0 34665 -329.78877 -329.78877 69.985357 53.236531 93.183732 63.535809 -329.78877 0 Loop time of 0.052865 on 1 procs for 26 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.787769312 -329.788765385 -329.788765385 Force two-norm initial, final = 0.37544 0.157201 Force max component initial, final = 0.361389 0.115857 Final line search alpha, max atom move = 4.40718e-07 5.10601e-08 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034625 | 0.034625 | 0.034625 | 0.0 | 65.50 Neigh | 0.012765 | 0.012765 | 0.012765 | 0.0 | 24.15 Comm | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003502 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 29 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 : 34665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34665 -329.7762 -329.7762 118.51769 25.178749 94.86433 235.51001 -329.7762 0 34681 -329.77663 -329.77663 6.4944741 -7.2374627 18.777132 7.9437529 -329.77663 0 Loop time of 0.063787 on 1 procs for 16 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.776202114 -329.776626177 -329.776626177 Force two-norm initial, final = 0.324 0.0465842 Force max component initial, final = 0.292795 0.0233468 Final line search alpha, max atom move = 3.26785e-06 7.62939e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052741 | 0.052741 | 0.052741 | 0.0 | 82.68 Neigh | 0.0067139 | 0.0067139 | 0.0067139 | 0.0 | 10.53 Comm | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.04 Other | | 0.002943 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34681 -329.7716 -329.7716 24.569183 -19.263842 17.054274 75.917116 -329.7716 0 34689 -329.77178 -329.77178 19.25325 29.207882 11.056379 17.49549 -329.77178 0 Loop time of 0.0447009 on 1 procs for 8 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.771602759 -329.771775687 -329.771775687 Force two-norm initial, final = 0.112648 0.0537854 Force max component initial, final = 0.0943949 0.0363194 Final line search alpha, max atom move = 2.12583e-06 7.72087e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037325 | 0.037325 | 0.037325 | 0.0 | 83.50 Neigh | 0.0040789 | 0.0040789 | 0.0040789 | 0.0 | 9.12 Comm | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.002323 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 34689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34689 -329.77378 -329.77378 12.203054 38.772408 7.800825 -9.964072 -329.77378 0 34690 -329.77378 -329.77378 12.203054 38.772408 7.800825 -9.964072 -329.77378 0 Loop time of 0.0277181 on 1 procs for 1 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.773783978 -329.773783978 -329.773783978 Force two-norm initial, final = 0.0598166 0.0598166 Force max component initial, final = 0.0482104 0.0482104 Final line search alpha, max atom move = 3.16504e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010613 | 0.010613 | 0.010613 | 0.0 | 38.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.04 Other | | 0.01679 | | | 60.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 34690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34690 -329.78268 -329.78268 -20.380668 67.509907 2.5909102 -131.24282 -329.78268 0 34692 -329.78271 -329.78271 40.031654 52.091924 34.413147 33.589891 -329.78271 0 Loop time of 0.039593 on 1 procs for 2 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.78268047 -329.782707631 -329.782707631 Force two-norm initial, final = 0.191483 0.103319 Force max component initial, final = 0.16319 0.0647639 Final line search alpha, max atom move = 8.94283e-07 5.79172e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037142 | 0.037142 | 0.037142 | 0.0 | 93.81 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 1.88 Comm | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.04 Other | | 0.001214 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34692 -329.79852 -329.79852 -22.930358 90.713118 24.95438 -184.45857 -329.79852 0 34694 -329.79857 -329.79857 53.237997 53.492759 41.755503 64.46573 -329.79857 0 Loop time of 0.028295 on 1 procs for 2 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.798515852 -329.798566475 -329.798566475 Force two-norm initial, final = 0.28125 0.161433 Force max component initial, final = 0.229346 0.0801635 Final line search alpha, max atom move = 3.86027e-07 3.09453e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013317 | 0.013317 | 0.013317 | 0.0 | 47.07 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 2.62 Comm | 0.013126 | 0.013126 | 0.013126 | 0.0 | 46.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.05 Other | | 0.001096 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34694 -329.8212 -329.8212 -45.223719 88.045011 25.23898 -248.95515 -329.8212 0 34700 -329.82379 -329.82379 68.505269 229.77875 125.36316 -149.62611 -329.82379 0 34718 -329.82439 -329.82439 43.142449 60.52409 34.66143 34.241826 -329.82439 0 Loop time of 0.116308 on 1 procs for 24 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.821201657 -329.824394902 -329.824394902 Force two-norm initial, final = 0.387489 0.0995133 Force max component initial, final = 0.309513 0.0752302 Final line search alpha, max atom move = 9.60258e-07 7.22404e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061766 | 0.061766 | 0.061766 | 0.0 | 53.11 Neigh | 0.034367 | 0.034367 | 0.034367 | 0.0 | 29.55 Comm | 0.001766 | 0.001766 | 0.001766 | 0.0 | 1.52 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.03 Other | | 0.01835 | | | 15.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 34718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34718 -329.8572 -329.8572 -107.46062 76.265155 6.6085172 -405.25554 -329.8572 0 34747 -329.85929 -329.85929 34.963384 36.787699 15.134706 52.967748 -329.85929 0 Loop time of 0.151145 on 1 procs for 29 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.857202391 -329.859286881 -329.859286881 Force two-norm initial, final = 0.530885 0.0955495 Force max component initial, final = 0.503739 0.065846 Final line search alpha, max atom move = 1.15867e-06 7.62939e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10799 | 0.10799 | 0.10799 | 0.0 | 71.45 Neigh | 0.022277 | 0.022277 | 0.022277 | 0.0 | 14.74 Comm | 0.015309 | 0.015309 | 0.015309 | 0.0 | 10.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.05 Other | | 0.005493 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 40 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 : 34747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34747 -329.90359 -329.90359 -165.63976 31.153916 -23.420873 -504.65232 -329.90359 0 34773 -329.90585 -329.90585 40.109125 35.270592 33.818322 51.238461 -329.90585 0 Loop time of 0.131872 on 1 procs for 26 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.903594445 -329.905854654 -329.905854654 Force two-norm initial, final = 0.64612 0.108304 Force max component initial, final = 0.627142 0.063681 Final line search alpha, max atom move = 8.39705e-07 5.34733e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058064 | 0.058064 | 0.058064 | 0.0 | 44.03 Neigh | 0.033905 | 0.033905 | 0.033905 | 0.0 | 25.71 Comm | 0.0025668 | 0.0025668 | 0.0025668 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Other | | 0.03728 | | | 28.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34773 -329.96178 -329.96178 -195.40154 24.776001 -12.092709 -598.88792 -329.96178 0 34800 -329.96629 -329.96629 -27.307062 -31.379331 -33.703289 -16.838567 -329.96629 0 34810 -329.96648 -329.96648 2.090433 -10.028581 4.6474593 11.652421 -329.96648 0 Loop time of 0.163063 on 1 procs for 37 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.961780427 -329.966476031 -329.966476031 Force two-norm initial, final = 0.762079 0.0352378 Force max component initial, final = 0.744022 0.0144787 Final line search alpha, max atom move = 5.2694e-06 7.62939e-08 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12596 | 0.12596 | 0.12596 | 0.0 | 77.24 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 17.88 Comm | 0.0026581 | 0.0026581 | 0.0026581 | 0.0 | 1.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.05 Other | | 0.005201 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 34 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 : 34810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34810 -330.03318 -330.03318 -245.52744 6.1356006 -43.44889 -699.26902 -330.03318 0 34851 -330.03927 -330.03927 18.244341 16.73705 4.8704901 33.125484 -330.03927 0 Loop time of 0.180841 on 1 procs for 41 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.033181766 -330.039274981 -330.039274981 Force two-norm initial, final = 0.899558 0.0640307 Force max component initial, final = 0.868463 0.0411475 Final line search alpha, max atom move = 1.85416e-06 7.62939e-08 Iterations, force evaluations = 41 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14333 | 0.14333 | 0.14333 | 0.0 | 79.26 Neigh | 0.028046 | 0.028046 | 0.028046 | 0.0 | 15.51 Comm | 0.0036142 | 0.0036142 | 0.0036142 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Other | | 0.005781 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 54 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 : 34851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34851 -330.11474 -330.11474 -229.98059 65.968985 -39.633145 -716.2776 -330.11474 0 34900 -330.12249 -330.12249 13.394848 3.2533189 37.36821 -0.43698497 -330.12249 0 34901 -330.12249 -330.12249 13.394848 3.2533189 37.36821 -0.43698497 -330.12249 0 Loop time of 0.170407 on 1 procs for 50 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.114739941 -330.122493783 -330.122493783 Force two-norm initial, final = 0.927707 0.0655153 Force max component initial, final = 0.88924 0.0463786 Final line search alpha, max atom move = 1.63154e-06 7.56685e-08 Iterations, force evaluations = 50 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10461 | 0.10461 | 0.10461 | 0.0 | 61.39 Neigh | 0.040457 | 0.040457 | 0.040457 | 0.0 | 23.74 Comm | 0.0032601 | 0.0032601 | 0.0032601 | 0.0 | 1.91 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.05 Other | | 0.02199 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 34901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34901 -330.2034 -330.2034 -241.76243 48.44357 2.9552533 -776.6861 -330.2034 0 34912 -330.20799 -330.20799 39.912996 46.678024 48.803754 24.257208 -330.20799 0 Loop time of 0.0663381 on 1 procs for 11 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.203396166 -330.207986119 -330.207986119 Force two-norm initial, final = 1.00112 0.128804 Force max component initial, final = 0.963884 0.060542 Final line search alpha, max atom move = 6.30091e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038896 | 0.038896 | 0.038896 | 0.0 | 58.63 Neigh | 0.007654 | 0.007654 | 0.007654 | 0.0 | 11.54 Comm | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.05 Other | | 0.01845 | | | 27.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34912 -330.28307 -330.28307 -214.49295 39.862648 27.220277 -710.56177 -330.28307 0 34978 -330.29796 -330.29796 17.058868 17.060577 14.968327 19.1477 -330.29796 0 Loop time of 0.229724 on 1 procs for 66 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.283069825 -330.297963789 -330.297963789 Force two-norm initial, final = 0.938323 0.0490269 Force max component initial, final = 0.881524 0.0237616 Final line search alpha, max atom move = 3.21081e-06 7.62939e-08 Iterations, force evaluations = 66 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1581 | 0.1581 | 0.1581 | 0.0 | 68.82 Neigh | 0.044019 | 0.044019 | 0.044019 | 0.0 | 19.16 Comm | 0.019869 | 0.019869 | 0.019869 | 0.0 | 8.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.04 Other | | 0.007643 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34978 -330.37386 -330.37386 -255.87964 -62.340532 18.909088 -724.20747 -330.37386 0 34986 -330.37812 -330.37812 54.824111 58.030994 49.04487 57.39647 -330.37812 0 Loop time of 0.046936 on 1 procs for 8 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.373857365 -330.37811879 -330.37811879 Force two-norm initial, final = 0.935286 0.146201 Force max component initial, final = 0.898123 0.0719316 Final line search alpha, max atom move = 3.57369e-07 2.57061e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022434 | 0.022434 | 0.022434 | 0.0 | 47.80 Neigh | 0.0049372 | 0.0049372 | 0.0049372 | 0.0 | 10.52 Comm | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.01849 | | | 39.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 12 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 : 34986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34986 -330.4405 -330.4405 -204.76919 -102.50428 74.948585 -586.75187 -330.4405 0 35000 -330.44832 -330.44832 -81.830418 -78.634212 -85.849435 -81.007608 -330.44832 0 35080 -330.4542 -330.4542 12.506995 20.446981 -14.217047 31.291051 -330.4542 0 Loop time of 0.171774 on 1 procs for 94 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.440500881 -330.454203183 -330.454203183 Force two-norm initial, final = 0.785702 0.0708632 Force max component initial, final = 0.727406 0.0388031 Final line search alpha, max atom move = 1.96618e-06 7.62939e-08 Iterations, force evaluations = 94 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10882 | 0.10882 | 0.10882 | 0.0 | 63.35 Neigh | 0.044822 | 0.044822 | 0.044822 | 0.0 | 26.09 Comm | 0.0063913 | 0.0063913 | 0.0063913 | 0.0 | 3.72 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.08 Other | | 0.01159 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 87 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 : 35080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35080 -330.50582 -330.50582 -228.78178 -214.37693 50.914742 -522.88315 -330.50582 0 35100 -330.50916 -330.50916 173.3993 108.8493 193.96283 217.38578 -330.50916 0 35123 -330.50981 -330.50981 92.241997 52.052373 101.09658 123.57704 -330.50981 0 Loop time of 0.0759459 on 1 procs for 43 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.505821609 -330.509809867 -330.509809867 Force two-norm initial, final = 0.73445 0.209406 Force max component initial, final = 0.648031 0.153175 Final line search alpha, max atom move = 2.49041e-07 3.8147e-08 Iterations, force evaluations = 43 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052871 | 0.052871 | 0.052871 | 0.0 | 69.62 Neigh | 0.014742 | 0.014742 | 0.014742 | 0.0 | 19.41 Comm | 0.0026801 | 0.0026801 | 0.0026801 | 0.0 | 3.53 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.09 Other | | 0.005558 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 35123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35123 -330.54224 -330.54224 -87.529016 -217.46859 208.59127 -253.70973 -330.54224 0 35159 -330.54402 -330.54402 25.322467 28.433695 38.471549 9.062157 -330.54402 0 Loop time of 0.080214 on 1 procs for 36 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.542240173 -330.544018233 -330.544018233 Force two-norm initial, final = 0.502995 0.0703166 Force max component initial, final = 0.314325 0.0476424 Final line search alpha, max atom move = 1.75665e-06 8.36907e-08 Iterations, force evaluations = 36 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050344 | 0.050344 | 0.050344 | 0.0 | 62.76 Neigh | 0.021166 | 0.021166 | 0.021166 | 0.0 | 26.39 Comm | 0.0029974 | 0.0029974 | 0.0029974 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.08 Other | | 0.005646 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 42 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 : 35159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35159 -330.55463 -330.55463 -61.234401 -221.70559 188.3542 -150.35182 -330.55463 0 35162 -330.55475 -330.55475 79.765806 38.413561 117.94398 82.939877 -330.55475 0 Loop time of 0.0202239 on 1 procs for 3 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.554633874 -330.554745862 -330.554745862 Force two-norm initial, final = 0.412668 0.199476 Force max component initial, final = 0.27464 0.14605 Final line search alpha, max atom move = 2.61191e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017859 | 0.017859 | 0.017859 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001789 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35162 -330.54587 -330.54587 99.110206 -145.46173 301.99075 140.8016 -330.54587 0 35180 -330.5463 -330.5463 32.085624 34.993313 31.213453 30.050104 -330.5463 0 Loop time of 0.045007 on 1 procs for 18 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.545873199 -330.546302851 -330.546302851 Force two-norm initial, final = 0.453608 0.0815392 Force max component initial, final = 0.374043 0.043359 Final line search alpha, max atom move = 1.41298e-06 6.12653e-08 Iterations, force evaluations = 18 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035945 | 0.035945 | 0.035945 | 0.0 | 79.87 Neigh | 0.0039339 | 0.0039339 | 0.0039339 | 0.0 | 8.74 Comm | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003741 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 35180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35180 -330.52265 -330.52265 146.20273 -80.569571 244.09361 275.08415 -330.52265 0 35184 -330.52271 -330.52271 31.715157 35.919209 39.002696 20.223565 -330.52271 0 Loop time of 0.0251131 on 1 procs for 4 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.522646796 -330.522714567 -330.522714567 Force two-norm initial, final = 0.471774 0.0991731 Force max component initial, final = 0.340737 0.0483075 Final line search alpha, max atom move = 1.1564e-06 5.58626e-08 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019006 | 0.019006 | 0.019006 | 0.0 | 75.68 Neigh | 0.0033212 | 0.0033212 | 0.0033212 | 0.0 | 13.22 Comm | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.001962 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35184 -330.48923 -330.48923 210.04643 -34.094112 265.25568 398.97771 -330.48923 0 35193 -330.49141 -330.49141 28.548541 -4.3604004 79.196132 10.809891 -330.49141 0 Loop time of 0.036222 on 1 procs for 9 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.489226854 -330.491409752 -330.491409752 Force two-norm initial, final = 0.623582 0.121039 Force max component initial, final = 0.494255 0.0981203 Final line search alpha, max atom move = 7.77556e-07 7.62939e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028273 | 0.028273 | 0.028273 | 0.0 | 78.06 Neigh | 0.004107 | 0.004107 | 0.004107 | 0.0 | 11.34 Comm | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002748 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 35193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35193 -330.4557 -330.4557 226.448 -55.102981 291.14664 443.30036 -330.4557 0 35200 -330.4575 -330.4575 -223.92119 -155.63977 -207.56223 -308.56159 -330.4575 0 35218 -330.45832 -330.45832 15.514893 47.478345 -45.979118 45.045452 -330.45832 0 Loop time of 0.121842 on 1 procs for 25 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.455695578 -330.45832362 -330.45832362 Force two-norm initial, final = 0.674934 0.103858 Force max component initial, final = 0.549262 0.0588559 Final line search alpha, max atom move = 9.17939e-07 5.40261e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10279 | 0.10279 | 0.10279 | 0.0 | 84.36 Neigh | 0.012242 | 0.012242 | 0.012242 | 0.0 | 10.05 Comm | 0.0021365 | 0.0021365 | 0.0021365 | 0.0 | 1.75 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.05 Other | | 0.004591 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35218 -330.42467 -330.42467 202.67402 -3.9021734 140.55637 471.36787 -330.42467 0 35232 -330.42623 -330.42623 24.384788 2.8277804 19.44613 50.880455 -330.42623 0 Loop time of 0.0832989 on 1 procs for 14 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.424674323 -330.426228473 -330.426228473 Force two-norm initial, final = 0.622818 0.082703 Force max component initial, final = 0.584165 0.0630479 Final line search alpha, max atom move = 1.53642e-06 9.68679e-08 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069822 | 0.069822 | 0.069822 | 0.0 | 83.82 Neigh | 0.0089605 | 0.0089605 | 0.0089605 | 0.0 | 10.76 Comm | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.04 Other | | 0.002978 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35232 -330.39716 -330.39716 184.19128 -51.903482 173.79256 430.68476 -330.39716 0 35261 -330.39991 -330.39991 44.688096 39.501496 31.471734 63.091058 -330.39991 0 Loop time of 0.133873 on 1 procs for 29 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.397162779 -330.399909181 -330.399909181 Force two-norm initial, final = 0.597848 0.103274 Force max component initial, final = 0.533844 0.0781938 Final line search alpha, max atom move = 9.75703e-07 7.62939e-08 Iterations, force evaluations = 29 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096394 | 0.096394 | 0.096394 | 0.0 | 72.00 Neigh | 0.029801 | 0.029801 | 0.029801 | 0.0 | 22.26 Comm | 0.0026007 | 0.0026007 | 0.0026007 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.05 Other | | 0.005013 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 34 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 : 35261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35261 -330.37955 -330.37955 164.95869 -1.8371436 141.2016 355.5116 -330.37955 0 35270 -330.38004 -330.38004 18.723982 59.935826 -14.759259 10.995381 -330.38004 0 Loop time of 0.0809281 on 1 procs for 9 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.379554382 -330.380042658 -330.380042658 Force two-norm initial, final = 0.481285 0.0896788 Force max component initial, final = 0.440733 0.0743265 Final line search alpha, max atom move = 1.07566e-06 7.99502e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038519 | 0.038519 | 0.038519 | 0.0 | 47.60 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 27.95 Comm | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Other | | 0.0186 | | | 22.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 12 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 : 35270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35270 -330.36887 -330.36887 99.630878 39.169214 49.888678 209.83474 -330.36887 0 35271 -330.36887 -330.36887 99.630878 39.169214 49.888678 209.83474 -330.36887 0 Loop time of 0.033848 on 1 procs for 1 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.368872715 -330.368872715 -330.368872715 Force two-norm initial, final = 0.278159 0.278159 Force max component initial, final = 0.260176 0.260176 Final line search alpha, max atom move = 1.4662e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030111 | 0.030111 | 0.030111 | 0.0 | 88.96 Neigh | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 3.19 Comm | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.05 Other | | 0.001975 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35271 -330.36761 -330.36761 141.45161 46.04581 67.691405 310.6176 -330.36761 0 35286 -330.3686 -330.3686 55.155799 84.552188 24.151038 56.764172 -330.3686 0 Loop time of 0.106014 on 1 procs for 15 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.367607404 -330.368599038 -330.368599038 Force two-norm initial, final = 0.404931 0.1368 Force max component initial, final = 0.385137 0.104854 Final line search alpha, max atom move = 3.63812e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081776 | 0.081776 | 0.081776 | 0.0 | 77.14 Neigh | 0.019181 | 0.019181 | 0.019181 | 0.0 | 18.09 Comm | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.04 Other | | 0.00336 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 20 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 : 35286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35286 -330.37743 -330.37743 55.112697 119.5963 -5.1329895 50.874782 -330.37743 0 35287 -330.37743 -330.37743 55.112697 119.5963 -5.1329895 50.874782 -330.37743 0 Loop time of 0.026866 on 1 procs for 1 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.37742886 -330.37742886 -330.37742886 Force two-norm initial, final = 0.167581 0.167581 Force max component initial, final = 0.148302 0.148302 Final line search alpha, max atom move = 2.57225e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025198 | 0.025198 | 0.025198 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.06 Other | | 0.001234 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35287 -330.39494 -330.39494 13.888385 173.2533 -77.988245 -53.599897 -330.39494 0 35296 -330.39529 -330.39529 9.6751063 17.550944 0.74682412 10.727551 -330.39529 0 Loop time of 0.0444069 on 1 procs for 9 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.394939921 -330.395285819 -330.395285819 Force two-norm initial, final = 0.256192 0.0401308 Force max component initial, final = 0.214838 0.0217597 Final line search alpha, max atom move = 7.01242e-06 1.52588e-07 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039207 | 0.039207 | 0.039207 | 0.0 | 88.29 Neigh | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 4.88 Comm | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.06 Other | | 0.002165 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 35296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35296 -330.41961 -330.41961 -72.818836 77.000246 -111.32575 -184.131 -330.41961 0 35300 -330.4197 -330.4197 -183.35565 -194.93513 -57.680209 -297.45159 -330.4197 0 35305 -330.42 -330.42 101.45121 108.76126 39.867635 155.72474 -330.42 0 Loop time of 0.07359 on 1 procs for 9 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.419610118 -330.420000854 -330.420000854 Force two-norm initial, final = 0.294183 0.243588 Force max component initial, final = 0.228325 0.193111 Final line search alpha, max atom move = 1.97539e-07 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064512 | 0.064512 | 0.064512 | 0.0 | 87.66 Neigh | 0.0050228 | 0.0050228 | 0.0050228 | 0.0 | 6.83 Comm | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 1.65 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.05 Other | | 0.002783 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35305 -330.44815 -330.44815 -16.446351 160.41083 -102.69388 -107.056 -330.44815 0 35321 -330.44939 -330.44939 87.560271 -14.195735 188.35657 88.519983 -330.44939 0 Loop time of 0.0852561 on 1 procs for 16 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.448152397 -330.449389478 -330.449389478 Force two-norm initial, final = 0.300022 0.260709 Force max component initial, final = 0.198877 0.233565 Final line search alpha, max atom move = 1.50359e-07 3.51186e-08 Iterations, force evaluations = 16 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047301 | 0.047301 | 0.047301 | 0.0 | 55.48 Neigh | 0.016928 | 0.016928 | 0.016928 | 0.0 | 19.86 Comm | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.06 Other | | 0.0193 | | | 22.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35321 -330.4793 -330.4793 -54.820267 28.309849 21.285065 -214.05571 -330.4793 0 35323 -330.47935 -330.47935 85.789284 104.42863 103.73219 49.207037 -330.47935 0 Loop time of 0.0494251 on 1 procs for 2 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.479304766 -330.479352053 -330.479352053 Force two-norm initial, final = 0.294201 0.225976 Force max component initial, final = 0.265355 0.129435 Final line search alpha, max atom move = 1.29089e-07 1.67087e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029978 | 0.029978 | 0.029978 | 0.0 | 60.65 Neigh | 0.016654 | 0.016654 | 0.016654 | 0.0 | 33.70 Comm | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.002072 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35323 -330.50624 -330.50624 -55.148725 141.41857 -68.777492 -238.08725 -330.50624 0 35332 -330.50967 -330.50967 71.231134 109.10565 21.530031 83.057725 -330.50967 0 Loop time of 0.0690379 on 1 procs for 9 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.506241375 -330.50967466 -330.50967466 Force two-norm initial, final = 0.417096 0.190326 Force max component initial, final = 0.295106 0.135204 Final line search alpha, max atom move = 2.82145e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061241 | 0.061241 | 0.061241 | 0.0 | 88.71 Neigh | 0.0043418 | 0.0043418 | 0.0043418 | 0.0 | 6.29 Comm | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.05 Other | | 0.002388 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 35332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35332 -330.53309 -330.53309 -45.912168 175.39622 -159.31677 -153.81595 -330.53309 0 35347 -330.5354 -330.5354 19.702959 26.983045 2.9513232 29.174509 -330.5354 0 Loop time of 0.060287 on 1 procs for 15 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.533092607 -330.535401071 -330.535401071 Force two-norm initial, final = 0.370739 0.0630827 Force max component initial, final = 0.217371 0.0361581 Final line search alpha, max atom move = 1.76572e-06 6.38449e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036461 | 0.036461 | 0.036461 | 0.0 | 60.48 Neigh | 0.0039284 | 0.0039284 | 0.0039284 | 0.0 | 6.52 Comm | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.06 Other | | 0.01877 | | | 31.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 35347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35347 -330.54948 -330.54948 -35.930275 156.2433 -168.99339 -95.040728 -330.54948 0 35350 -330.54954 -330.54954 82.119006 112.11856 49.183057 85.055406 -330.54954 0 Loop time of 0.0373788 on 1 procs for 3 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.549484361 -330.549544467 -330.549544467 Force two-norm initial, final = 0.317428 0.198945 Force max component initial, final = 0.209421 0.1389 Final line search alpha, max atom move = 2.74637e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033136 | 0.033136 | 0.033136 | 0.0 | 88.65 Neigh | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 2.87 Comm | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002388 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 35350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35350 -330.54801 -330.54801 112.37396 307.86971 -94.155481 123.40766 -330.54801 0 35359 -330.54829 -330.54829 27.105578 36.119215 33.581422 11.616098 -330.54829 0 Loop time of 0.0277379 on 1 procs for 9 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.548009006 -330.548287405 -330.548287405 Force two-norm initial, final = 0.431543 0.069365 Force max component initial, final = 0.381477 0.0447453 Final line search alpha, max atom move = 1.48365e-06 6.63864e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021167 | 0.021167 | 0.021167 | 0.0 | 76.31 Neigh | 0.0032978 | 0.0032978 | 0.0032978 | 0.0 | 11.89 Comm | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002332 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 35359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35359 -330.52584 -330.52584 146.57583 280.10132 -80.52057 240.14673 -330.52584 0 35374 -330.52642 -330.52642 -0.22172154 -6.236158 -12.999405 18.570398 -330.52642 0 Loop time of 0.041734 on 1 procs for 15 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.525843116 -330.526424136 -330.526424136 Force two-norm initial, final = 0.47767 0.0327408 Force max component initial, final = 0.347098 0.0230129 Final line search alpha, max atom move = 6.98661e-06 1.60782e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028102 | 0.028102 | 0.028102 | 0.0 | 67.34 Neigh | 0.0089741 | 0.0089741 | 0.0089741 | 0.0 | 21.50 Comm | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.00309 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 35374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35374 -330.48091 -330.48091 190.66185 229.27902 -94.25903 436.96556 -330.48091 0 35392 -330.48277 -330.48277 8.8331139 13.338057 13.050069 0.1112155 -330.48277 0 Loop time of 0.0462232 on 1 procs for 18 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.48091127 -330.482766727 -330.482766727 Force two-norm initial, final = 0.643469 0.0262318 Force max component initial, final = 0.54156 0.0165318 Final line search alpha, max atom move = 9.22998e-06 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03123 | 0.03123 | 0.03123 | 0.0 | 67.56 Neigh | 0.0095861 | 0.0095861 | 0.0095861 | 0.0 | 20.74 Comm | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.07 Other | | 0.003659 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35392 -330.41607 -330.41607 245.69006 191.16723 -38.079326 583.98227 -330.41607 0 35400 -330.4188 -330.4188 55.207915 51.526984 34.680823 79.415938 -330.4188 0 35411 -330.4193 -330.4193 67.2934 -34.41959 145.1029 91.196889 -330.4193 0 Loop time of 0.047966 on 1 procs for 19 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.416070986 -330.419299054 -330.419299054 Force two-norm initial, final = 0.792705 0.220077 Force max component initial, final = 0.723898 0.179954 Final line search alpha, max atom move = 1.64485e-07 2.95997e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033706 | 0.033706 | 0.033706 | 0.0 | 70.27 Neigh | 0.008713 | 0.008713 | 0.008713 | 0.0 | 18.16 Comm | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 3.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.003805 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 35411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35411 -330.33457 -330.33457 329.80744 60.872611 118.51428 810.03543 -330.33457 0 35426 -330.34032 -330.34032 45.33053 10.247615 83.646519 42.097457 -330.34032 0 Loop time of 0.046829 on 1 procs for 15 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.334574122 -330.3403201 -330.3403201 Force two-norm initial, final = 1.05709 0.145617 Force max component initial, final = 1.00429 0.103741 Final line search alpha, max atom move = 3.67714e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030443 | 0.030443 | 0.030443 | 0.0 | 65.01 Neigh | 0.011087 | 0.011087 | 0.011087 | 0.0 | 23.68 Comm | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.003525 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 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 : 35426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35426 -330.24295 -330.24295 317.49441 18.509154 78.288401 855.68568 -330.24295 0 35445 -330.25291 -330.25291 28.191292 35.793625 32.192548 16.587704 -330.25291 0 Loop time of 0.094285 on 1 procs for 19 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.242954189 -330.252914737 -330.252914737 Force two-norm initial, final = 1.1244 0.0892656 Force max component initial, final = 1.06119 0.044416 Final line search alpha, max atom move = 7.97514e-07 3.54224e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059467 | 0.059467 | 0.059467 | 0.0 | 63.07 Neigh | 0.029122 | 0.029122 | 0.029122 | 0.0 | 30.89 Comm | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 2.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.04 Other | | 0.003451 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 32 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 : 35445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35445 -330.15312 -330.15312 294.24923 -23.813101 47.952275 858.60851 -330.15312 0 35500 -330.16509 -330.16509 67.390981 64.978922 47.637066 89.556954 -330.16509 0 35519 -330.16582 -330.16582 22.824634 34.48329 14.825221 19.165391 -330.16582 0 Loop time of 0.248376 on 1 procs for 74 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.153119772 -330.16581913 -330.16581913 Force two-norm initial, final = 1.10644 0.0572805 Force max component initial, final = 1.06514 0.0428026 Final line search alpha, max atom move = 2.42439e-06 1.0377e-07 Iterations, force evaluations = 74 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14355 | 0.14355 | 0.14355 | 0.0 | 57.80 Neigh | 0.090357 | 0.090357 | 0.090357 | 0.0 | 36.38 Comm | 0.0048566 | 0.0048566 | 0.0048566 | 0.0 | 1.96 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.05 Other | | 0.009477 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35519 -330.07 -330.07 283.12887 -54.407536 46.329268 857.46489 -330.07 0 35579 -330.079 -330.079 8.0754276 16.121554 -8.9030372 17.007766 -330.079 0 Loop time of 0.207975 on 1 procs for 60 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.070004158 -330.078998964 -330.078998964 Force two-norm initial, final = 1.10671 0.0390537 Force max component initial, final = 1.06404 0.0211007 Final line search alpha, max atom move = 6.53467e-06 1.37886e-07 Iterations, force evaluations = 60 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10085 | 0.10085 | 0.10085 | 0.0 | 48.49 Neigh | 0.094202 | 0.094202 | 0.094202 | 0.0 | 45.29 Comm | 0.0043073 | 0.0043073 | 0.0043073 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Other | | 0.008519 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35579 -329.99183 -329.99183 269.53422 -52.969076 31.357186 830.21455 -329.99183 0 35600 -329.99748 -329.99748 147.51823 37.132545 415.48863 -10.066493 -329.99748 0 35637 -330.00007 -330.00007 29.909447 33.878023 6.0920616 49.758256 -330.00007 0 Loop time of 0.104008 on 1 procs for 58 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.991828877 -330.000067577 -330.000067577 Force two-norm initial, final = 1.06708 0.0809603 Force max component initial, final = 1.03057 0.0617546 Final line search alpha, max atom move = 1.54749e-06 9.55645e-08 Iterations, force evaluations = 58 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065264 | 0.065264 | 0.065264 | 0.0 | 62.75 Neigh | 0.027457 | 0.027457 | 0.027457 | 0.0 | 26.40 Comm | 0.0039961 | 0.0039961 | 0.0039961 | 0.0 | 3.84 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.07 Other | | 0.0072 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 58 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 : 35637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35637 -330.01227 -330.01227 -15.164014 19.800506 9.8865903 -75.179139 -330.01227 0 35639 -330.01229 -330.01229 32.668857 34.618499 31.929242 31.458829 -330.01229 0 Loop time of 0.017977 on 1 procs for 2 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.012274289 -330.012285834 -330.012285834 Force two-norm initial, final = 0.11138 0.0885098 Force max component initial, final = 0.0933524 0.042984 Final line search alpha, max atom move = 1.34066e-06 5.76269e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015028 | 0.015028 | 0.015028 | 0.0 | 83.59 Neigh | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 5.20 Comm | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001486 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35639 -329.94039 -329.94039 284.21757 11.198569 75.7614 765.69274 -329.94039 0 35677 -329.94384 -329.94384 28.296462 48.050144 -13.263982 50.103225 -329.94384 0 Loop time of 0.088572 on 1 procs for 38 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.940385348 -329.943842143 -329.943842143 Force two-norm initial, final = 0.975174 0.0906939 Force max component initial, final = 0.950741 0.0622009 Final line search alpha, max atom move = 1.22229e-06 7.60273e-08 Iterations, force evaluations = 38 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055602 | 0.055602 | 0.055602 | 0.0 | 62.78 Neigh | 0.023261 | 0.023261 | 0.023261 | 0.0 | 26.26 Comm | 0.0033529 | 0.0033529 | 0.0033529 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.08 Other | | 0.006282 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 42 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 : 35677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35677 -329.88378 -329.88378 262.63584 43.574565 28.050161 716.28278 -329.88378 0 35700 -329.88791 -329.88791 -3.8668331 -12.408249 -28.961081 29.76883 -329.88791 0 35732 -329.88884 -329.88884 22.568179 18.120098 31.290037 18.294403 -329.88884 0 Loop time of 0.207575 on 1 procs for 55 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.883775051 -329.888840835 -329.888840835 Force two-norm initial, final = 0.919274 0.0623707 Force max component initial, final = 0.889681 0.0388808 Final line search alpha, max atom move = 2.15747e-06 8.38843e-08 Iterations, force evaluations = 55 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15036 | 0.15036 | 0.15036 | 0.0 | 72.44 Neigh | 0.045229 | 0.045229 | 0.045229 | 0.0 | 21.79 Comm | 0.0043709 | 0.0043709 | 0.0043709 | 0.0 | 2.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.05 Other | | 0.007495 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 64 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 : 35732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35732 -329.84375 -329.84375 211.74568 8.2028201 63.601783 563.43242 -329.84375 0 35800 -329.84867 -329.84867 13.896153 37.072746 6.6119211 -1.9962095 -329.84867 0 Loop time of 0.226193 on 1 procs for 68 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.843751252 -329.848673266 -329.848673266 Force two-norm initial, final = 0.722766 0.0517974 Force max component initial, final = 0.700064 0.0460804 Final line search alpha, max atom move = 3.31134e-06 1.52588e-07 Iterations, force evaluations = 68 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16223 | 0.16223 | 0.16223 | 0.0 | 71.72 Neigh | 0.039666 | 0.039666 | 0.039666 | 0.0 | 17.54 Comm | 0.016444 | 0.016444 | 0.016444 | 0.0 | 7.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Other | | 0.007763 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35800 -329.81731 -329.81731 149.37084 14.220708 27.964835 405.92699 -329.81731 0 35822 -329.81846 -329.81846 17.092704 -6.962038 -2.0536061 60.293755 -329.81846 0 Loop time of 0.137425 on 1 procs for 22 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.817305257 -329.818459382 -329.818459382 Force two-norm initial, final = 0.519835 0.078804 Force max component initial, final = 0.504507 0.0749327 Final line search alpha, max atom move = 1.10658e-06 8.2919e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11352 | 0.11352 | 0.11352 | 0.0 | 82.60 Neigh | 0.016745 | 0.016745 | 0.016745 | 0.0 | 12.19 Comm | 0.0024436 | 0.0024436 | 0.0024436 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.04 Other | | 0.004665 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 30 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 : 35822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35822 -329.79699 -329.79699 108.4065 -34.525736 10.111084 349.63415 -329.79699 0 35836 -329.79777 -329.79777 21.339808 8.8781999 11.170339 43.970887 -329.79777 0 Loop time of 0.0855501 on 1 procs for 14 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.796988281 -329.797770017 -329.797770017 Force two-norm initial, final = 0.445537 0.0676444 Force max component initial, final = 0.434621 0.0546529 Final line search alpha, max atom move = 1.83721e-06 1.00409e-07 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058646 | 0.058646 | 0.058646 | 0.0 | 68.55 Neigh | 0.022119 | 0.022119 | 0.022119 | 0.0 | 25.86 Comm | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.04 Other | | 0.003189 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35836 -329.78498 -329.78498 74.9276 -12.41539 16.435271 220.76292 -329.78498 0 35844 -329.78541 -329.78541 27.068381 56.28208 2.051074 22.87199 -329.78541 0 Loop time of 0.0582931 on 1 procs for 8 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.784978467 -329.785407034 -329.785407034 Force two-norm initial, final = 0.28752 0.0855322 Force max component initial, final = 0.274456 0.0699825 Final line search alpha, max atom move = 1.09019e-06 7.62939e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051606 | 0.051606 | 0.051606 | 0.0 | 88.53 Neigh | 0.0031409 | 0.0031409 | 0.0031409 | 0.0 | 5.39 Comm | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Other | | 0.002549 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 35844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35844 -329.78053 -329.78053 47.042289 48.442545 1.9867136 90.697609 -329.78053 0 35845 -329.78053 -329.78053 47.042289 48.442545 1.9867136 90.697609 -329.78053 0 Loop time of 0.0309248 on 1 procs for 1 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.780525072 -329.780525072 -329.780525072 Force two-norm initial, final = 0.135365 0.135365 Force max component initial, final = 0.112765 0.112765 Final line search alpha, max atom move = 6.76573e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027231 | 0.027231 | 0.027231 | 0.0 | 88.06 Neigh | 0.001097 | 0.001097 | 0.001097 | 0.0 | 3.55 Comm | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.001885 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 35845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35845 -329.78295 -329.78295 37.218383 57.298418 -2.1582237 56.514954 -329.78295 0 35846 -329.78295 -329.78295 37.218383 57.298418 -2.1582237 56.514954 -329.78295 0 Loop time of 0.0369799 on 1 procs for 1 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.782949103 -329.782949103 -329.782949103 Force two-norm initial, final = 0.108139 0.108139 Force max component initial, final = 0.0712397 0.0712397 Final line search alpha, max atom move = 5.35473e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01398 | 0.01398 | 0.01398 | 0.0 | 37.80 Neigh | 0.021177 | 0.021177 | 0.021177 | 0.0 | 57.27 Comm | 0.000489 | 0.000489 | 0.000489 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Other | | 0.001314 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35846 -329.79264 -329.79264 -2.4143462 81.341854 -10.367415 -78.217478 -329.79264 0 35855 -329.79281 -329.79281 2.7882345 -0.86758577 5.5057894 3.7264998 -329.79281 0 Loop time of 0.06511 on 1 procs for 9 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.792638928 -329.792809113 -329.792809113 Force two-norm initial, final = 0.149283 0.0264594 Force max component initial, final = 0.101133 0.00684554 Final line search alpha, max atom move = 1.52588e-05 1.04455e-07 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040488 | 0.040488 | 0.040488 | 0.0 | 62.18 Neigh | 0.0047319 | 0.0047319 | 0.0047319 | 0.0 | 7.27 Comm | 0.017244 | 0.017244 | 0.017244 | 0.0 | 26.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.05 Other | | 0.002617 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 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 : 35855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35855 -329.80997 -329.80997 -69.793648 31.69654 -8.6018396 -232.47565 -329.80997 0 35864 -329.81029 -329.81029 7.5641152 -7.0124043 -10.966954 40.671704 -329.81029 0 Loop time of 0.0578468 on 1 procs for 9 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.809965386 -329.810287549 -329.810287549 Force two-norm initial, final = 0.299268 0.0587477 Force max component initial, final = 0.289034 0.0505727 Final line search alpha, max atom move = 3.0172e-06 1.52588e-07 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038545 | 0.038545 | 0.038545 | 0.0 | 66.63 Neigh | 0.015184 | 0.015184 | 0.015184 | 0.0 | 26.25 Comm | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Other | | 0.002751 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 35864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35864 -329.83523 -329.83523 -101.61868 23.244802 -32.723646 -295.37721 -329.83523 0 35874 -329.83621 -329.83621 25.05394 28.571747 28.15887 18.431202 -329.83621 0 Loop time of 0.087903 on 1 procs for 10 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.835233966 -329.836205744 -329.836205744 Force two-norm initial, final = 0.388086 0.0709035 Force max component initial, final = 0.367203 0.0355111 Final line search alpha, max atom move = 1.46157e-06 5.1902e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045998 | 0.045998 | 0.045998 | 0.0 | 52.33 Neigh | 0.023528 | 0.023528 | 0.023528 | 0.0 | 26.77 Comm | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.04 Other | | 0.01697 | | | 19.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35874 -329.86959 -329.86959 -126.29936 43.573991 -3.1627557 -419.30933 -329.86959 0 35890 -329.87228 -329.87228 52.830943 61.611665 54.28953 42.591634 -329.87228 0 Loop time of 0.082216 on 1 procs for 16 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.869594737 -329.872276019 -329.872276019 Force two-norm initial, final = 0.548004 0.125097 Force max component initial, final = 0.521183 0.0765553 Final line search alpha, max atom move = 6.42672e-07 4.91999e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041881 | 0.041881 | 0.041881 | 0.0 | 50.94 Neigh | 0.035304 | 0.035304 | 0.035304 | 0.0 | 42.94 Comm | 0.001601 | 0.001601 | 0.001601 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Other | | 0.003385 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 35890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35890 -329.91651 -329.91651 -144.91157 56.484913 12.578582 -503.7982 -329.91651 0 35900 -329.91902 -329.91902 -21.313802 -79.323991 -49.483302 64.865888 -329.91902 0 35927 -329.92064 -329.92064 5.6987412 29.305924 -28.709051 16.49935 -329.92064 0 Loop time of 0.125378 on 1 procs for 37 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.916510781 -329.920640294 -329.920640294 Force two-norm initial, final = 0.650351 0.0728559 Force max component initial, final = 0.626029 0.0364038 Final line search alpha, max atom move = 2.09577e-06 7.62939e-08 Iterations, force evaluations = 37 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098968 | 0.098968 | 0.098968 | 0.0 | 78.94 Neigh | 0.018602 | 0.018602 | 0.018602 | 0.0 | 14.84 Comm | 0.0028036 | 0.0028036 | 0.0028036 | 0.0 | 2.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.05 Other | | 0.004925 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35927 -329.977 -329.977 -226.00388 22.508477 -76.757727 -623.7624 -329.977 0 35956 -329.98146 -329.98146 20.953934 16.036726 17.993843 28.831234 -329.98146 0 Loop time of 0.144356 on 1 procs for 29 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.977001666 -329.981457709 -329.981457709 Force two-norm initial, final = 0.812313 0.0578822 Force max component initial, final = 0.774898 0.0358218 Final line search alpha, max atom move = 3.04831e-06 1.09196e-07 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096572 | 0.096572 | 0.096572 | 0.0 | 66.90 Neigh | 0.039917 | 0.039917 | 0.039917 | 0.0 | 27.65 Comm | 0.0028195 | 0.0028195 | 0.0028195 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.04 Other | | 0.004992 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35956 -330.04742 -330.04742 -219.70678 34.876686 -30.786088 -663.21093 -330.04742 0 35972 -330.05284 -330.05284 63.523215 68.72005 70.726087 51.123508 -330.05284 0 Loop time of 0.0977659 on 1 procs for 16 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.047417744 -330.052844925 -330.052844925 Force two-norm initial, final = 0.858392 0.155873 Force max component initial, final = 0.823612 0.0877996 Final line search alpha, max atom move = 3.10793e-07 2.72876e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081973 | 0.081973 | 0.081973 | 0.0 | 83.85 Neigh | 0.010925 | 0.010925 | 0.010925 | 0.0 | 11.17 Comm | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.04 Other | | 0.00314 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 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 : 35972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35972 -330.12582 -330.12582 -174.53681 117.05267 26.900871 -667.56398 -330.12582 0 36000 -330.13449 -330.13449 -58.461726 212.18861 98.356871 -485.93066 -330.13449 0 36035 -330.13706 -330.13706 22.939186 58.518426 11.327761 -1.0286284 -330.13706 0 Loop time of 0.155861 on 1 procs for 63 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.125818499 -330.13706426 -330.13706426 Force two-norm initial, final = 0.875243 0.0904709 Force max component initial, final = 0.828692 0.0726006 Final line search alpha, max atom move = 1.26578e-06 9.18967e-08 Iterations, force evaluations = 63 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091422 | 0.091422 | 0.091422 | 0.0 | 58.66 Neigh | 0.055137 | 0.055137 | 0.055137 | 0.0 | 35.38 Comm | 0.0034409 | 0.0034409 | 0.0034409 | 0.0 | 2.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.05 Other | | 0.005763 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 61 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 : 36035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36035 -330.21613 -330.21613 -221.47453 104.60192 -18.458402 -750.56712 -330.21613 0 36046 -330.22002 -330.22002 44.896766 86.211788 50.428985 -1.9504744 -330.22002 0 Loop time of 0.0340879 on 1 procs for 11 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.216128736 -330.220020356 -330.220020356 Force two-norm initial, final = 0.970975 0.156938 Force max component initial, final = 0.931415 0.106924 Final line search alpha, max atom move = 3.56767e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025491 | 0.025491 | 0.025491 | 0.0 | 74.78 Neigh | 0.0049362 | 0.0049362 | 0.0049362 | 0.0 | 14.48 Comm | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002549 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 36046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36046 -330.29208 -330.29208 -195.5366 79.356387 34.669517 -700.63571 -330.29208 0 36100 -330.307 -330.307 -435.36043 -237.49586 -813.87426 -254.71118 -330.307 0 36107 -330.30893 -330.30893 13.49313 61.241816 -5.2272514 -15.535173 -330.30893 0 Loop time of 0.112551 on 1 procs for 61 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.292080957 -330.308927691 -330.308927691 Force two-norm initial, final = 0.926996 0.0893082 Force max component initial, final = 0.869182 0.0759266 Final line search alpha, max atom move = 9.79313e-07 7.43559e-08 Iterations, force evaluations = 61 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075433 | 0.075433 | 0.075433 | 0.0 | 67.02 Neigh | 0.026241 | 0.026241 | 0.026241 | 0.0 | 23.31 Comm | 0.0038307 | 0.0038307 | 0.0038307 | 0.0 | 3.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.06 Other | | 0.006958 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 59 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 : 36107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36107 -330.38044 -330.38044 -242.03198 -17.766244 5.4447626 -713.77446 -330.38044 0 36141 -330.38698 -330.38698 16.659265 15.575422 10.992489 23.409885 -330.38698 0 Loop time of 0.06335 on 1 procs for 34 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.380440071 -330.386977221 -330.386977221 Force two-norm initial, final = 0.922286 0.050126 Force max component initial, final = 0.885178 0.0290404 Final line search alpha, max atom move = 4.35632e-06 1.26509e-07 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04026 | 0.04026 | 0.04026 | 0.0 | 63.55 Neigh | 0.013423 | 0.013423 | 0.013423 | 0.0 | 21.19 Comm | 0.0020721 | 0.0020721 | 0.0020721 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.15 Other | | 0.007502 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 36141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36141 -330.44713 -330.44713 -228.45807 -142.21045 47.554939 -590.7187 -330.44713 0 36190 -330.45403 -330.45403 17.511346 36.185272 12.829873 3.5188924 -330.45403 0 Loop time of 0.0706902 on 1 procs for 49 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.447130745 -330.454032578 -330.454032578 Force two-norm initial, final = 0.787381 0.0616157 Force max component initial, final = 0.732341 0.044845 Final line search alpha, max atom move = 2.35787e-06 1.05738e-07 Iterations, force evaluations = 49 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050582 | 0.050582 | 0.050582 | 0.0 | 71.55 Neigh | 0.012727 | 0.012727 | 0.012727 | 0.0 | 18.00 Comm | 0.0023685 | 0.0023685 | 0.0023685 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.09 Other | | 0.00495 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 36190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36190 -330.49969 -330.49969 -195.68844 -184.12944 86.108146 -489.04403 -330.49969 0 36200 -330.50138 -330.50138 -15.908792 78.095681 -96.065575 -29.756481 -330.50138 0 36220 -330.50257 -330.50257 82.754825 40.391672 121.35519 86.517616 -330.50257 0 Loop time of 0.0837169 on 1 procs for 30 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.499694485 -330.502569279 -330.502569279 Force two-norm initial, final = 0.673253 0.195484 Force max component initial, final = 0.60611 0.150338 Final line search alpha, max atom move = 2.21161e-07 3.3249e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051375 | 0.051375 | 0.051375 | 0.0 | 61.37 Neigh | 0.013944 | 0.013944 | 0.013944 | 0.0 | 16.66 Comm | 0.0021465 | 0.0021465 | 0.0021465 | 0.0 | 2.56 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.06 Other | | 0.01618 | | | 19.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36220 -330.52783 -330.52783 -63.709783 -203.59328 234.50038 -222.03644 -330.52783 0 36223 -330.52795 -330.52795 78.343538 37.145507 112.51707 85.368041 -330.52795 0 Loop time of 0.036571 on 1 procs for 3 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.527825706 -330.527954652 -330.527954652 Force two-norm initial, final = 0.481208 0.20105 Force max component initial, final = 0.290549 0.13935 Final line search alpha, max atom move = 2.7375e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032772 | 0.032772 | 0.032772 | 0.0 | 89.61 Neigh | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 4.09 Comm | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.001664 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 36223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36223 -330.5312 -330.5312 23.014782 -178.53101 257.03914 -9.4637907 -330.5312 0 36232 -330.53222 -330.53222 55.126006 24.534613 44.454059 96.389346 -330.53222 0 Loop time of 0.0572081 on 1 procs for 9 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.531203074 -330.532217799 -330.532217799 Force two-norm initial, final = 0.403562 0.14448 Force max component initial, final = 0.31843 0.119417 Final line search alpha, max atom move = 3.79638e-07 4.53353e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052011 | 0.052011 | 0.052011 | 0.0 | 90.92 Neigh | 0.0025237 | 0.0025237 | 0.0025237 | 0.0 | 4.41 Comm | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Other | | 0.00187 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36232 -330.51725 -330.51725 92.184401 -146.12717 221.48687 201.1935 -330.51725 0 36245 -330.5179 -330.5179 58.925246 61.7544 59.670738 55.350601 -330.5179 0 Loop time of 0.0692182 on 1 procs for 13 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.517248081 -330.517903398 -330.517903398 Force two-norm initial, final = 0.417829 0.14955 Force max component initial, final = 0.274375 0.0765263 Final line search alpha, max atom move = 3.68683e-07 2.82139e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038702 | 0.038702 | 0.038702 | 0.0 | 55.91 Neigh | 0.026823 | 0.026823 | 0.026823 | 0.0 | 38.75 Comm | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.05 Other | | 0.002318 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 20 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 : 36245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36245 -330.49016 -330.49016 175.50184 -47.248908 249.40164 324.3528 -330.49016 0 36249 -330.49024 -330.49024 20.959006 20.090512 32.617552 10.168952 -330.49024 0 Loop time of 0.03005 on 1 procs for 4 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.490159974 -330.49023596 -330.49023596 Force two-norm initial, final = 0.513059 0.0723364 Force max component initial, final = 0.401817 0.0404069 Final line search alpha, max atom move = 1.16131e-06 4.69248e-08 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026782 | 0.026782 | 0.026782 | 0.0 | 89.12 Neigh | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 4.86 Comm | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.001248 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 36249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36249 -330.45412 -330.45412 192.2744 -51.598231 229.48963 398.93181 -330.45412 0 36259 -330.45599 -330.45599 25.891545 21.446253 48.053698 8.1746838 -330.45599 0 Loop time of 0.074131 on 1 procs for 10 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.454116983 -330.455989967 -330.455989967 Force two-norm initial, final = 0.596155 0.0985066 Force max component initial, final = 0.494281 0.0595444 Final line search alpha, max atom move = 1.2813e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051871 | 0.051871 | 0.051871 | 0.0 | 69.97 Neigh | 0.0058813 | 0.0058813 | 0.0058813 | 0.0 | 7.93 Comm | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.04 Other | | 0.01518 | | | 20.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36259 -330.41876 -330.41876 213.57473 -32.027199 231.28885 441.46255 -330.41876 0 36273 -330.42112 -330.42112 72.386512 95.72831 76.096067 45.335158 -330.42112 0 Loop time of 0.064343 on 1 procs for 14 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.418758777 -330.42111565 -330.42111565 Force two-norm initial, final = 0.633632 0.167197 Force max component initial, final = 0.547072 0.118675 Final line search alpha, max atom move = 2.83225e-07 3.36116e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053395 | 0.053395 | 0.053395 | 0.0 | 82.98 Neigh | 0.0071068 | 0.0071068 | 0.0071068 | 0.0 | 11.05 Comm | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Other | | 0.002559 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 16 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 : 36273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36273 -330.38624 -330.38624 251.01667 42.822725 239.41916 470.80814 -330.38624 0 36300 -330.38891 -330.38891 -12.087696 8.2413149 6.0290526 -50.533457 -330.38891 0 36314 -330.38912 -330.38912 9.0439878 -12.645714 20.952795 18.824883 -330.38912 0 Loop time of 0.142633 on 1 procs for 41 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.386236567 -330.38911726 -330.38911726 Force two-norm initial, final = 0.675168 0.0458333 Force max component initial, final = 0.583525 0.0259749 Final line search alpha, max atom move = 5.87443e-06 1.52588e-07 Iterations, force evaluations = 41 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11692 | 0.11692 | 0.11692 | 0.0 | 81.98 Neigh | 0.018466 | 0.018466 | 0.018466 | 0.0 | 12.95 Comm | 0.0026767 | 0.0026767 | 0.0026767 | 0.0 | 1.88 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Other | | 0.004491 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 43 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 : 36314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36314 -330.36065 -330.36065 159.23123 -61.55857 153.31433 385.93793 -330.36065 0 36348 -330.36236 -330.36236 16.060875 -17.670184 45.444742 20.408067 -330.36236 0 Loop time of 0.107826 on 1 procs for 34 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.360650097 -330.362363826 -330.362363826 Force two-norm initial, final = 0.53443 0.0691675 Force max component initial, final = 0.478456 0.056349 Final line search alpha, max atom move = 2.05541e-06 1.1582e-07 Iterations, force evaluations = 34 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061415 | 0.061415 | 0.061415 | 0.0 | 56.96 Neigh | 0.024535 | 0.024535 | 0.024535 | 0.0 | 22.75 Comm | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.05 Other | | 0.0198 | | | 18.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 36348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36348 -330.34246 -330.34246 129.10766 -54.459693 140.74614 301.03652 -330.34246 0 36359 -330.34283 -330.34283 17.606202 -3.3445944 31.384419 24.778781 -330.34283 0 Loop time of 0.0619409 on 1 procs for 11 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.342462673 -330.342831116 -330.342831116 Force two-norm initial, final = 0.423064 0.0619232 Force max component initial, final = 0.373262 0.0389176 Final line search alpha, max atom move = 1.92231e-06 7.48116e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053696 | 0.053696 | 0.053696 | 0.0 | 86.69 Neigh | 0.0049939 | 0.0049939 | 0.0049939 | 0.0 | 8.06 Comm | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.04 Other | | 0.002129 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36359 -330.3322 -330.3322 93.043473 -20.882301 87.789267 212.22345 -330.3322 0 36376 -330.33283 -330.33283 14.050284 12.09515 -1.8093348 31.865036 -330.33283 0 Loop time of 0.0803859 on 1 procs for 17 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.332196543 -330.332828331 -330.332828331 Force two-norm initial, final = 0.290236 0.0486591 Force max component initial, final = 0.263172 0.0395134 Final line search alpha, max atom move = 3.65276e-06 1.44333e-07 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040797 | 0.040797 | 0.040797 | 0.0 | 50.75 Neigh | 0.023496 | 0.023496 | 0.023496 | 0.0 | 29.23 Comm | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Other | | 0.01477 | | | 18.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 36376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36376 -330.33234 -330.33234 49.271624 20.473838 12.51143 114.8296 -330.33234 0 36377 -330.33234 -330.33234 49.271624 20.473838 12.51143 114.8296 -330.33234 0 Loop time of 0.0261762 on 1 procs for 1 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.332344339 -330.332344339 -330.332344339 Force two-norm initial, final = 0.149185 0.149185 Force max component initial, final = 0.142409 0.142409 Final line search alpha, max atom move = 5.35739e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023866 | 0.023866 | 0.023866 | 0.0 | 91.17 Neigh | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 2.79 Comm | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.04 Other | | 0.001147 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36377 -330.34179 -330.34179 44.95735 54.224645 -14.845027 95.492433 -330.34179 0 36378 -330.34179 -330.34179 44.95735 54.224645 -14.845027 95.492433 -330.34179 0 Loop time of 0.015295 on 1 procs for 1 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.341794254 -330.341794254 -330.341794254 Force two-norm initial, final = 0.139667 0.139667 Force max component initial, final = 0.118427 0.118427 Final line search alpha, max atom move = 3.22113e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012833 | 0.012833 | 0.012833 | 0.0 | 83.90 Neigh | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 4.60 Comm | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001269 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 36378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36378 -330.36001 -330.36001 0.10824441 105.09257 -80.771714 -23.996122 -330.36001 0 36391 -330.36027 -330.36027 5.5978611 -3.1528606 7.4209921 12.525452 -330.36027 0 Loop time of 0.029856 on 1 procs for 13 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.360011889 -330.360274768 -330.360274768 Force two-norm initial, final = 0.176628 0.0331395 Force max component initial, final = 0.130333 0.015534 Final line search alpha, max atom move = 6.33528e-06 9.8412e-08 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02124 | 0.02124 | 0.02124 | 0.0 | 71.14 Neigh | 0.0055575 | 0.0055575 | 0.0055575 | 0.0 | 18.61 Comm | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.001997 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36391 -330.38533 -330.38533 -78.408931 52.767785 -91.4139 -196.58068 -330.38533 0 36398 -330.38581 -330.38581 190.07991 182.63068 258.33162 129.27743 -330.38581 0 Loop time of 0.028367 on 1 procs for 7 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.385333278 -330.385807279 -330.385807279 Force two-norm initial, final = 0.292173 0.42527 Force max component initial, final = 0.243791 0.320351 Final line search alpha, max atom move = 4.14806e-08 1.32884e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021303 | 0.021303 | 0.021303 | 0.0 | 75.10 Neigh | 0.0038514 | 0.0038514 | 0.0038514 | 0.0 | 13.58 Comm | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002225 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 10 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 : 36398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36398 -330.41503 -330.41503 74.005714 233.32078 134.74036 -146.044 -330.41503 0 36400 -330.41509 -330.41509 -12.931726 -51.142662 -38.968723 51.316206 -330.41509 0 36408 -330.41624 -330.41624 75.957957 148.55909 130.7332 -51.418422 -330.41624 0 Loop time of 0.031527 on 1 procs for 10 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.415029318 -330.416236396 -330.416236396 Force two-norm initial, final = 0.403715 0.257408 Force max component initial, final = 0.289277 0.184175 Final line search alpha, max atom move = 1.03562e-07 1.90735e-08 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02292 | 0.02292 | 0.02292 | 0.0 | 72.70 Neigh | 0.0051274 | 0.0051274 | 0.0051274 | 0.0 | 16.26 Comm | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 3.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002357 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36408 -330.44774 -330.44774 -61.365657 193.51147 -13.032582 -364.57586 -330.44774 0 36411 -330.4479 -330.4479 81.532874 118.01185 65.596957 60.98982 -330.4479 0 Loop time of 0.024771 on 1 procs for 3 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.447742898 -330.447904266 -330.447904266 Force two-norm initial, final = 0.527345 0.222148 Force max component initial, final = 0.452004 0.146261 Final line search alpha, max atom move = 1.30407e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021198 | 0.021198 | 0.021198 | 0.0 | 85.57 Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 2.93 Comm | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002121 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36411 -330.47716 -330.47716 -54.311401 160.08769 -84.204739 -238.81715 -330.47716 0 36430 -330.48222 -330.48222 25.481454 27.992555 21.584411 26.867398 -330.48222 0 Loop time of 0.048429 on 1 procs for 19 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.47716499 -330.482215856 -330.482215856 Force two-norm initial, final = 0.436325 0.0665453 Force max component initial, final = 0.296046 0.0346915 Final line search alpha, max atom move = 1.331e-06 4.61745e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029852 | 0.029852 | 0.029852 | 0.0 | 61.64 Neigh | 0.013914 | 0.013914 | 0.013914 | 0.0 | 28.73 Comm | 0.001543 | 0.001543 | 0.001543 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.06 Other | | 0.00309 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 36430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36430 -330.50974 -330.50974 -92.114131 101.02521 -143.54727 -233.82033 -330.50974 0 36441 -330.51049 -330.51049 24.128908 15.937509 -0.37376665 56.822981 -330.51049 0 Loop time of 0.0278392 on 1 procs for 11 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.509738393 -330.510486043 -330.510486043 Force two-norm initial, final = 0.373808 0.0854192 Force max component initial, final = 0.289822 0.0704392 Final line search alpha, max atom move = 1.76293e-06 1.24179e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019934 | 0.019934 | 0.019934 | 0.0 | 71.60 Neigh | 0.0049324 | 0.0049324 | 0.0049324 | 0.0 | 17.72 Comm | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.001982 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 36441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36441 -330.52878 -330.52878 -40.205595 137.67066 -159.38083 -98.906607 -330.52878 0 36470 -330.53021 -330.53021 -5.6505882 28.256446 -40.779574 -4.4286371 -330.53021 0 Loop time of 0.042495 on 1 procs for 29 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.528779925 -330.53020508 -330.53020508 Force two-norm initial, final = 0.297843 0.0666388 Force max component initial, final = 0.197531 0.0505468 Final line search alpha, max atom move = 1.75374e-06 8.86461e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032944 | 0.032944 | 0.032944 | 0.0 | 77.53 Neigh | 0.0049095 | 0.0049095 | 0.0049095 | 0.0 | 11.55 Comm | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.003238 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36470 -330.53354 -330.53354 5.4369527 211.38734 -185.60083 -9.4756541 -330.53354 0 36473 -330.53358 -330.53358 7.6381882 9.9149016 4.0681453 8.9315177 -330.53358 0 Loop time of 0.017488 on 1 procs for 3 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.533540732 -330.533578715 -330.533578715 Force two-norm initial, final = 0.349738 0.0306119 Force max component initial, final = 0.261977 0.0122843 Final line search alpha, max atom move = 7.62939e-06 9.37214e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015408 | 0.015408 | 0.015408 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.14 Other | | 0.001587 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 36473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36473 -330.5165 -330.5165 99.814226 227.75619 -112.99964 184.68613 -330.5165 0 36487 -330.51683 -330.51683 16.948556 42.469517 19.11247 -10.736319 -330.51683 0 Loop time of 0.0315711 on 1 procs for 14 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.516495464 -330.516828055 -330.516828055 Force two-norm initial, final = 0.394192 0.0633968 Force max component initial, final = 0.282262 0.052628 Final line search alpha, max atom move = 2.92815e-06 1.54102e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020189 | 0.020189 | 0.020189 | 0.0 | 63.95 Neigh | 0.0082655 | 0.0082655 | 0.0082655 | 0.0 | 26.18 Comm | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.001965 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36487 -330.4766 -330.4766 181.17418 256.08341 -66.947819 354.38694 -330.4766 0 36500 -330.47813 -330.47813 162.40607 138.56445 205.7425 142.91127 -330.47813 0 36509 -330.47824 -330.47824 12.642255 6.9995973 25.757102 5.1700659 -330.47824 0 Loop time of 0.043195 on 1 procs for 22 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.476600133 -330.478241358 -330.478241358 Force two-norm initial, final = 0.568498 0.0465033 Force max component initial, final = 0.439234 0.0319361 Final line search alpha, max atom move = 4.67444e-06 1.49284e-07 Iterations, force evaluations = 22 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0297 | 0.0297 | 0.0297 | 0.0 | 68.76 Neigh | 0.0087633 | 0.0087633 | 0.0087633 | 0.0 | 20.29 Comm | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 3.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.07 Other | | 0.003142 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36509 -330.41654 -330.41654 226.97268 171.60984 -29.914321 539.22254 -330.41654 0 36535 -330.41969 -330.41969 5.5894468 28.133356 8.1948825 -19.559898 -330.41969 0 Loop time of 0.0467551 on 1 procs for 26 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.416538868 -330.419691029 -330.419691029 Force two-norm initial, final = 0.733412 0.0504204 Force max component initial, final = 0.668434 0.0348832 Final line search alpha, max atom move = 3.8147e-06 1.33069e-07 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029262 | 0.029262 | 0.029262 | 0.0 | 62.58 Neigh | 0.012766 | 0.012766 | 0.012766 | 0.0 | 27.30 Comm | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.002883 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 31 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 : 36535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36535 -330.34036 -330.34036 247.28528 115.54826 -22.316135 648.6237 -330.34036 0 36543 -330.34416 -330.34416 21.537238 13.503605 25.765867 25.342241 -330.34416 0 Loop time of 0.0298021 on 1 procs for 8 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.340356548 -330.344155596 -330.344155596 Force two-norm initial, final = 0.856509 0.0995177 Force max component initial, final = 0.804227 0.0319589 Final line search alpha, max atom move = 1.19363e-06 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019279 | 0.019279 | 0.019279 | 0.0 | 64.69 Neigh | 0.0073769 | 0.0073769 | 0.0073769 | 0.0 | 24.75 Comm | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.001991 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 16 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 : 36543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36543 -330.25162 -330.25162 274.11271 16.894349 15.324552 790.11923 -330.25162 0 36569 -330.26038 -330.26038 137.66417 202.71415 76.055288 134.22307 -330.26038 0 Loop time of 0.08022 on 1 procs for 26 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.251617138 -330.260383043 -330.260383043 Force two-norm initial, final = 1.02086 0.319873 Force max component initial, final = 0.979899 0.25153 Final line search alpha, max atom move = 1.13913e-07 2.86526e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048881 | 0.048881 | 0.048881 | 0.0 | 60.93 Neigh | 0.012893 | 0.012893 | 0.012893 | 0.0 | 16.07 Comm | 0.014335 | 0.014335 | 0.014335 | 0.0 | 17.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.06 Other | | 0.00406 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 29 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 : 36569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36569 -330.16286 -330.16286 390.30887 138.73456 86.364552 945.8275 -330.16286 0 36599 -330.17206 -330.17206 16.495632 30.760663 15.76219 2.9640431 -330.17206 0 Loop time of 0.117857 on 1 procs for 30 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.162864704 -330.172061478 -330.172061478 Force two-norm initial, final = 1.22973 0.0640768 Force max component initial, final = 1.17318 0.0381764 Final line search alpha, max atom move = 1.98367e-06 7.57294e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081892 | 0.081892 | 0.081892 | 0.0 | 69.48 Neigh | 0.014405 | 0.014405 | 0.014405 | 0.0 | 12.22 Comm | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.04 Other | | 0.01934 | | | 16.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 34 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 : 36599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36599 -330.07618 -330.07618 267.14149 -63.842677 43.053263 822.21389 -330.07618 0 36600 -330.07647 -330.07647 -323.3062 -441.95109 -386.88798 -141.07952 -330.07647 0 36666 -330.08882 -330.08882 38.257823 50.077306 39.608518 25.087644 -330.08882 0 Loop time of 0.175174 on 1 procs for 67 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.076184715 -330.088815999 -330.088815999 Force two-norm initial, final = 1.06405 0.0932435 Force max component initial, final = 1.02027 0.0621746 Final line search alpha, max atom move = 6.73268e-07 4.18602e-08 Iterations, force evaluations = 67 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1047 | 0.1047 | 0.1047 | 0.0 | 59.77 Neigh | 0.020442 | 0.020442 | 0.020442 | 0.0 | 11.67 Comm | 0.018626 | 0.018626 | 0.018626 | 0.0 | 10.63 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.04 Other | | 0.03133 | | | 17.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 53 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 : 36666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36666 -330.00305 -330.00305 291.86926 -20.121283 79.453325 816.27574 -330.00305 0 36690 -330.00905 -330.00905 59.074584 55.801368 91.750507 29.671878 -330.00905 0 Loop time of 0.0693948 on 1 procs for 24 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.003054568 -330.009046046 -330.009046046 Force two-norm initial, final = 1.05421 0.141735 Force max component initial, final = 1.01319 0.113925 Final line search alpha, max atom move = 5.44156e-07 6.19928e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034337 | 0.034337 | 0.034337 | 0.0 | 49.48 Neigh | 0.029265 | 0.029265 | 0.029265 | 0.0 | 42.17 Comm | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.06 Other | | 0.003811 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 23 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 : 36690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36690 -330.02498 -330.02498 0.75838364 39.034857 96.974169 -133.73388 -330.02498 0 36700 -330.02526 -330.02526 20.749862 -27.295901 -45.714425 135.25991 -330.02526 0 36702 -330.0253 -330.0253 58.068854 91.478614 91.63562 -8.9076722 -330.0253 0 Loop time of 0.0332329 on 1 procs for 12 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.024977077 -330.025304137 -330.025304137 Force two-norm initial, final = 0.219219 0.162559 Force max component initial, final = 0.166047 0.113764 Final line search alpha, max atom move = 5.04114e-07 5.73501e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025536 | 0.025536 | 0.025536 | 0.0 | 76.84 Neigh | 0.0038803 | 0.0038803 | 0.0038803 | 0.0 | 11.68 Comm | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 3.11 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002736 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 36702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36702 -329.95141 -329.95141 304.57582 59.496751 135.17251 719.05821 -329.95141 0 36739 -329.95655 -329.95655 7.1559875 -7.3218314 14.001082 14.788712 -329.95655 0 Loop time of 0.0622849 on 1 procs for 37 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.951408703 -329.956545958 -329.956545958 Force two-norm initial, final = 0.940616 0.0387819 Force max component initial, final = 0.892736 0.0183597 Final line search alpha, max atom move = 4.5636e-06 8.37863e-08 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040107 | 0.040107 | 0.040107 | 0.0 | 64.39 Neigh | 0.015964 | 0.015964 | 0.015964 | 0.0 | 25.63 Comm | 0.0022974 | 0.0022974 | 0.0022974 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.08 Other | | 0.003867 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36739 -329.89628 -329.89628 235.21582 -16.174399 56.909769 664.9121 -329.89628 0 36800 -329.90239 -329.90239 -23.9034 -42.22372 -34.557123 5.0706424 -329.90239 0 36820 -329.90266 -329.90266 20.732032 26.684653 14.846811 20.664631 -329.90266 0 Loop time of 0.124299 on 1 procs for 81 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.896282251 -329.902657514 -329.902657514 Force two-norm initial, final = 0.854059 0.0500487 Force max component initial, final = 0.825829 0.0331571 Final line search alpha, max atom move = 4.17081e-06 1.38292e-07 Iterations, force evaluations = 81 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083381 | 0.083381 | 0.083381 | 0.0 | 67.08 Neigh | 0.027705 | 0.027705 | 0.027705 | 0.0 | 22.29 Comm | 0.0044327 | 0.0044327 | 0.0044327 | 0.0 | 3.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.09 Other | | 0.008656 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 36820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36820 -329.85745 -329.85745 206.49115 14.938312 50.542319 553.99282 -329.85745 0 36851 -329.85994 -329.85994 -15.535 -6.8910096 -16.149151 -23.564838 -329.85994 0 Loop time of 0.055393 on 1 procs for 31 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.857445129 -329.85993564 -329.85993564 Force two-norm initial, final = 0.710156 0.0509193 Force max component initial, final = 0.68828 0.0292737 Final line search alpha, max atom move = 4.37608e-06 1.28104e-07 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037944 | 0.037944 | 0.037944 | 0.0 | 68.50 Neigh | 0.011773 | 0.011773 | 0.011773 | 0.0 | 21.25 Comm | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.09 Other | | 0.003722 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36851 -329.82651 -329.82651 125.2883 -28.142754 10.283082 393.72457 -329.82651 0 36867 -329.82851 -329.82851 98.3977 66.149539 67.831788 161.21177 -329.82851 0 Loop time of 0.0419018 on 1 procs for 16 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.826514457 -329.828510947 -329.828510947 Force two-norm initial, final = 0.513041 0.23668 Force max component initial, final = 0.489301 0.200329 Final line search alpha, max atom move = 1.90421e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0272 | 0.0272 | 0.0272 | 0.0 | 64.91 Neigh | 0.010275 | 0.010275 | 0.010275 | 0.0 | 24.52 Comm | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.00285 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36867 -329.8059 -329.8059 196.27576 44.236289 84.818661 459.77233 -329.8059 0 36891 -329.8075 -329.8075 14.687959 -24.413464 17.499702 50.977639 -329.8075 0 Loop time of 0.0810599 on 1 procs for 24 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.805900747 -329.807499201 -329.807499201 Force two-norm initial, final = 0.59357 0.0893394 Force max component initial, final = 0.571433 0.0633563 Final line search alpha, max atom move = 1.20421e-06 7.62939e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049823 | 0.049823 | 0.049823 | 0.0 | 61.46 Neigh | 0.025688 | 0.025688 | 0.025688 | 0.0 | 31.69 Comm | 0.0019536 | 0.0019536 | 0.0019536 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.06 Other | | 0.003543 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 30 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 : 36891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36891 -329.79445 -329.79445 72.860347 -39.098844 26.268467 231.41142 -329.79445 0 36900 -329.79505 -329.79505 -16.503755 -33.86313 -28.411346 12.76321 -329.79505 0 36932 -329.79679 -329.79679 26.826573 34.843783 43.247455 2.3884822 -329.79679 0 Loop time of 0.129765 on 1 procs for 41 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.794451861 -329.796794636 -329.796794636 Force two-norm initial, final = 0.300529 0.0758061 Force max component initial, final = 0.287676 0.0537666 Final line search alpha, max atom move = 1.67701e-06 9.01668e-08 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076955 | 0.076955 | 0.076955 | 0.0 | 59.30 Neigh | 0.044417 | 0.044417 | 0.044417 | 0.0 | 34.23 Comm | 0.0029106 | 0.0029106 | 0.0029106 | 0.0 | 2.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.05 Other | | 0.005399 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 42 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 : 36932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36932 -329.79212 -329.79212 48.439757 31.045648 45.154798 69.118824 -329.79212 0 36933 -329.79212 -329.79212 48.439757 31.045648 45.154798 69.118824 -329.79212 0 Loop time of 0.018219 on 1 procs for 1 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.792118808 -329.792118808 -329.792118808 Force two-norm initial, final = 0.116602 0.116602 Force max component initial, final = 0.0859303 0.0859303 Final line search alpha, max atom move = 8.87859e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01495 | 0.01495 | 0.01495 | 0.0 | 82.06 Neigh | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 5.92 Comm | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001625 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36933 -329.79494 -329.79494 35.987506 38.901833 40.275781 28.784905 -329.79494 0 36934 -329.79494 -329.79494 35.987506 38.901833 40.275781 28.784905 -329.79494 0 Loop time of 0.0124459 on 1 procs for 1 steps with 116 atoms 128.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.794935743 -329.794935743 -329.794935743 Force two-norm initial, final = 0.0852117 0.0852117 Force max component initial, final = 0.0500719 0.0500719 Final line search alpha, max atom move = 1.52369e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011155 | 0.011155 | 0.011155 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000319 | 0.000319 | 0.000319 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.07 Other | | 0.0009642 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 36934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36934 -329.8052 -329.8052 -9.7520777 57.822554 28.850713 -115.9295 -329.8052 0 36936 -329.80521 -329.80521 19.928133 23.047714 16.440644 20.296041 -329.80521 0 Loop time of 0.0142038 on 1 procs for 2 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.805197054 -329.805209682 -329.805209682 Force two-norm initial, final = 0.170331 0.0601475 Force max component initial, final = 0.144126 0.0286509 Final line search alpha, max atom move = 2.1591e-06 6.18601e-08 Iterations, force evaluations = 2 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012043 | 0.012043 | 0.012043 | 0.0 | 84.79 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 5.21 Comm | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.09 Other | | 0.0009956 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36936 -329.82285 -329.82285 -58.443518 49.679867 -2.1444407 -222.86598 -329.82285 0 36949 -329.8237 -329.8237 35.177323 30.10461 41.687295 33.740064 -329.8237 0 Loop time of 0.0399189 on 1 procs for 13 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.822850464 -329.823697731 -329.823697731 Force two-norm initial, final = 0.302767 0.0918502 Force max component initial, final = 0.277064 0.0518191 Final line search alpha, max atom move = 1.20761e-06 6.25774e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026959 | 0.026959 | 0.026959 | 0.0 | 67.53 Neigh | 0.0086012 | 0.0086012 | 0.0086012 | 0.0 | 21.55 Comm | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.002871 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 36949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36949 -329.85013 -329.85013 -81.017161 56.438693 14.706005 -314.19618 -329.85013 0 36976 -329.85158 -329.85158 18.450431 -7.535925 3.4921202 59.395097 -329.85158 0 Loop time of 0.0556412 on 1 procs for 27 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.850126631 -329.851582733 -329.851582733 Force two-norm initial, final = 0.408265 0.0783015 Force max component initial, final = 0.390547 0.0738394 Final line search alpha, max atom move = 1.01983e-06 7.53037e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035135 | 0.035135 | 0.035135 | 0.0 | 63.14 Neigh | 0.014972 | 0.014972 | 0.014972 | 0.0 | 26.91 Comm | 0.0021226 | 0.0021226 | 0.0021226 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.08 Other | | 0.003368 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 34 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 : 36976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36976 -329.8871 -329.8871 -137.76424 7.500507 -32.502126 -388.2911 -329.8871 0 37000 -329.88944 -329.88944 -64.987172 -114.30446 12.18175 -92.838801 -329.88944 0 37004 -329.88947 -329.88947 15.210546 34.277686 -13.784797 25.138751 -329.88947 0 Loop time of 0.0496271 on 1 procs for 28 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.887098463 -329.889468306 -329.889468306 Force two-norm initial, final = 0.507309 0.0635383 Force max component initial, final = 0.482576 0.0425897 Final line search alpha, max atom move = 2.8047e-06 1.19451e-07 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032758 | 0.032758 | 0.032758 | 0.0 | 66.01 Neigh | 0.011973 | 0.011973 | 0.011973 | 0.0 | 24.13 Comm | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 3.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.10 Other | | 0.003005 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37004 -329.93589 -329.93589 -183.54793 33.36496 -58.287783 -525.72097 -329.93589 0 37024 -329.93831 -329.93831 25.687444 10.772454 -30.038436 96.328315 -329.93831 0 Loop time of 0.0444212 on 1 procs for 20 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.935890131 -329.938308123 -329.938308123 Force two-norm initial, final = 0.677805 0.135406 Force max component initial, final = 0.653219 0.119712 Final line search alpha, max atom move = 6.37312e-07 7.62939e-08 Iterations, force evaluations = 20 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030367 | 0.030367 | 0.030367 | 0.0 | 68.36 Neigh | 0.0093794 | 0.0093794 | 0.0093794 | 0.0 | 21.11 Comm | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.06 Other | | 0.003031 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37024 -329.99458 -329.99458 -200.48796 6.7434343 -79.41174 -528.79558 -329.99458 0 37073 -330.00133 -330.00133 8.9269948 4.0112657 5.1182376 17.651481 -330.00133 0 Loop time of 0.0735459 on 1 procs for 49 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.994578028 -330.001326816 -330.001326816 Force two-norm initial, final = 0.692165 0.0322244 Force max component initial, final = 0.656846 0.021927 Final line search alpha, max atom move = 6.9388e-06 1.52147e-07 Iterations, force evaluations = 49 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050238 | 0.050238 | 0.050238 | 0.0 | 68.31 Neigh | 0.015704 | 0.015704 | 0.015704 | 0.0 | 21.35 Comm | 0.0026937 | 0.0026937 | 0.0026937 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.08 Other | | 0.004852 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37073 -330.06942 -330.06942 -227.22552 32.82851 -42.127241 -672.37784 -330.06942 0 37084 -330.07275 -330.07275 44.707693 48.682444 47.171602 38.269035 -330.07275 0 Loop time of 0.081902 on 1 procs for 11 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.069420646 -330.072748094 -330.072748094 Force two-norm initial, final = 0.866078 0.128421 Force max component initial, final = 0.834913 0.0604193 Final line search alpha, max atom move = 6.31371e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055551 | 0.055551 | 0.055551 | 0.0 | 67.83 Neigh | 0.0064473 | 0.0064473 | 0.0064473 | 0.0 | 7.87 Comm | 0.016989 | 0.016989 | 0.016989 | 0.0 | 20.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.03 Other | | 0.002889 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 15 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 : 37084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37084 -330.1428 -330.1428 -180.08945 97.305153 6.7324052 -644.3059 -330.1428 0 37100 -330.15203 -330.15203 -47.950587 -7.5480014 -34.525347 -101.77841 -330.15203 0 37126 -330.15488 -330.15488 19.849293 32.297957 8.3035238 18.946399 -330.15488 0 Loop time of 0.124124 on 1 procs for 42 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.142804722 -330.154881101 -330.154881101 Force two-norm initial, final = 0.858653 0.0704623 Force max component initial, final = 0.799789 0.0400674 Final line search alpha, max atom move = 1.90414e-06 7.62939e-08 Iterations, force evaluations = 42 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089814 | 0.089814 | 0.089814 | 0.0 | 72.36 Neigh | 0.026431 | 0.026431 | 0.026431 | 0.0 | 21.29 Comm | 0.0024946 | 0.0024946 | 0.0024946 | 0.0 | 2.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.05 Other | | 0.005296 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 37126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37126 -330.2323 -330.2323 -212.6604 80.714567 -15.377716 -703.31804 -330.2323 0 37142 -330.23664 -330.23664 84.620726 139.3979 51.842764 62.621514 -330.23664 0 Loop time of 0.0782099 on 1 procs for 16 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.232302737 -330.236639653 -330.236639653 Force two-norm initial, final = 0.905415 0.208611 Force max component initial, final = 0.872728 0.17288 Final line search alpha, max atom move = 1.86469e-07 3.22367e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053585 | 0.053585 | 0.053585 | 0.0 | 68.51 Neigh | 0.021181 | 0.021181 | 0.021181 | 0.0 | 27.08 Comm | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.03 Other | | 0.002263 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 37142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37142 -330.3095 -330.3095 -149.67987 133.89468 44.162901 -627.09718 -330.3095 0 37173 -330.31699 -330.31699 30.744077 39.320514 34.133232 18.778486 -330.31699 0 Loop time of 0.0985191 on 1 procs for 31 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.309500499 -330.316985095 -330.316985095 Force two-norm initial, final = 0.82613 0.0937619 Force max component initial, final = 0.777869 0.0487474 Final line search alpha, max atom move = 1.30878e-06 6.37996e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06825 | 0.06825 | 0.06825 | 0.0 | 69.28 Neigh | 0.012913 | 0.012913 | 0.012913 | 0.0 | 13.11 Comm | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Other | | 0.01543 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 34 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 : 37173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37173 -330.38127 -330.38127 -201.87916 -38.715833 46.230814 -613.15245 -330.38127 0 37200 -330.39063 -330.39063 -55.896223 -102.72539 37.133467 -102.09674 -330.39063 0 37215 -330.39232 -330.39232 106.91222 57.139632 144.32349 119.27354 -330.39232 0 Loop time of 0.166119 on 1 procs for 42 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.381273374 -330.392322672 -330.392322672 Force two-norm initial, final = 0.804801 0.248098 Force max component initial, final = 0.760386 0.178912 Final line search alpha, max atom move = 1.096e-07 1.96088e-08 Iterations, force evaluations = 42 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13593 | 0.13593 | 0.13593 | 0.0 | 81.83 Neigh | 0.022089 | 0.022089 | 0.022089 | 0.0 | 13.30 Comm | 0.003027 | 0.003027 | 0.003027 | 0.0 | 1.82 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Other | | 0.004993 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 49 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 : 37215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37215 -330.44731 -330.44731 -115.82351 -93.618564 186.86867 -440.72064 -330.44731 0 37234 -330.45089 -330.45089 44.752242 42.203514 35.850502 56.202709 -330.45089 0 Loop time of 0.0798609 on 1 procs for 19 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.447311489 -330.450888192 -330.450888192 Force two-norm initial, final = 0.633885 0.117438 Force max component initial, final = 0.546337 0.0696883 Final line search alpha, max atom move = 9.09422e-07 6.3376e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052411 | 0.052411 | 0.052411 | 0.0 | 65.63 Neigh | 0.023171 | 0.023171 | 0.023171 | 0.0 | 29.01 Comm | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.03 Other | | 0.002867 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37234 -330.48725 -330.48725 -132.30771 -154.88333 109.21863 -351.25844 -330.48725 0 37260 -330.4907 -330.4907 48.215933 98.408559 26.984357 19.254883 -330.4907 0 Loop time of 0.109454 on 1 procs for 26 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.487253868 -330.490701749 -330.490701749 Force two-norm initial, final = 0.527679 0.141768 Force max component initial, final = 0.435356 0.121964 Final line search alpha, max atom move = 3.86502e-07 4.71392e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063364 | 0.063364 | 0.063364 | 0.0 | 57.89 Neigh | 0.025521 | 0.025521 | 0.025521 | 0.0 | 23.32 Comm | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.04 Other | | 0.01884 | | | 17.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 37260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37260 -330.507 -330.507 -60.070086 -111.72704 138.42936 -206.91258 -330.507 0 37270 -330.50807 -330.50807 50.641164 63.732867 83.740297 4.4503263 -330.50807 0 Loop time of 0.0586772 on 1 procs for 10 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.507000903 -330.508070076 -330.508070076 Force two-norm initial, final = 0.356691 0.146743 Force max component initial, final = 0.2564 0.10374 Final line search alpha, max atom move = 3.30254e-07 3.42604e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051951 | 0.051951 | 0.051951 | 0.0 | 88.54 Neigh | 0.0033128 | 0.0033128 | 0.0033128 | 0.0 | 5.65 Comm | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.002441 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37270 -330.50394 -330.50394 24.941977 -129.61553 229.04668 -24.605226 -330.50394 0 37300 -330.50866 -330.50866 10.376097 -206.71321 122.80981 115.03169 -330.50866 0 37315 -330.50929 -330.50929 8.0003003 -4.1524378 38.957859 -10.80452 -330.50929 0 Loop time of 0.121065 on 1 procs for 45 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.503935554 -330.50928549 -330.50928549 Force two-norm initial, final = 0.33475 0.0650419 Force max component initial, final = 0.283794 0.0482573 Final line search alpha, max atom move = 2.33962e-06 1.12904e-07 Iterations, force evaluations = 45 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10872 | 0.10872 | 0.10872 | 0.0 | 89.81 Neigh | 0.0055075 | 0.0055075 | 0.0055075 | 0.0 | 4.55 Comm | 0.0019 | 0.0019 | 0.0019 | 0.0 | 1.57 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.06 Other | | 0.00484 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 37315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37315 -330.48726 -330.48726 64.611505 -165.10025 209.81603 149.11874 -330.48726 0 37320 -330.48734 -330.48734 28.512298 32.346869 26.743849 26.446175 -330.48734 0 Loop time of 0.0546741 on 1 procs for 5 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.487260586 -330.487344228 -330.487344228 Force two-norm initial, final = 0.383751 0.0858765 Force max component initial, final = 0.259963 0.0400915 Final line search alpha, max atom move = 9.51498e-07 3.8147e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049404 | 0.049404 | 0.049404 | 0.0 | 90.36 Neigh | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 3.97 Comm | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.002255 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 37320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37320 -330.45238 -330.45238 153.93642 -85.226231 206.41707 340.61841 -330.45238 0 37329 -330.45414 -330.45414 67.09405 53.907252 100.76397 46.610927 -330.45414 0 Loop time of 0.0492289 on 1 procs for 9 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.452378634 -330.454142113 -330.454142113 Force two-norm initial, final = 0.529689 0.168527 Force max component initial, final = 0.422043 0.124854 Final line search alpha, max atom move = 2.19924e-07 2.74583e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042841 | 0.042841 | 0.042841 | 0.0 | 87.02 Neigh | 0.0037673 | 0.0037673 | 0.0037673 | 0.0 | 7.65 Comm | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.001778 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37329 -330.41408 -330.41408 234.14171 -22.015503 271.78051 452.66012 -330.41408 0 37352 -330.41706 -330.41706 22.261707 33.963491 35.069891 -2.2482607 -330.41706 0 Loop time of 0.0486801 on 1 procs for 23 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.414079714 -330.417064573 -330.417064573 Force two-norm initial, final = 0.669473 0.0970406 Force max component initial, final = 0.560921 0.0434623 Final line search alpha, max atom move = 8.17167e-07 3.5516e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031042 | 0.031042 | 0.031042 | 0.0 | 63.77 Neigh | 0.012536 | 0.012536 | 0.012536 | 0.0 | 25.75 Comm | 0.0018077 | 0.0018077 | 0.0018077 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.08 Other | | 0.003255 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 26 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 : 37352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37352 -330.37815 -330.37815 198.62235 -21.764751 187.92406 429.70775 -330.37815 0 37374 -330.37976 -330.37976 23.032155 -19.927449 59.707479 29.316434 -330.37976 0 Loop time of 0.037565 on 1 procs for 22 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.378151844 -330.379761112 -330.379761112 Force two-norm initial, final = 0.591938 0.102113 Force max component initial, final = 0.5326 0.0740173 Final line search alpha, max atom move = 1.03076e-06 7.62939e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027884 | 0.027884 | 0.027884 | 0.0 | 74.23 Neigh | 0.005882 | 0.005882 | 0.005882 | 0.0 | 15.66 Comm | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.11 Other | | 0.002532 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 37374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37374 -330.34359 -330.34359 191.3488 -73.852632 196.57225 451.32677 -330.34359 0 37394 -330.34601 -330.34601 41.079029 35.87868 41.732155 45.626251 -330.34601 0 Loop time of 0.040628 on 1 procs for 20 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.343586563 -330.346005187 -330.346005187 Force two-norm initial, final = 0.641577 0.0946648 Force max component initial, final = 0.559497 0.0565543 Final line search alpha, max atom move = 9.47826e-07 5.36037e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027492 | 0.027492 | 0.027492 | 0.0 | 67.67 Neigh | 0.0089328 | 0.0089328 | 0.0089328 | 0.0 | 21.99 Comm | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.06 Other | | 0.002614 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 20 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 : 37394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37394 -330.31697 -330.31697 181.86276 -12.322517 151.67253 406.23827 -330.31697 0 37400 -330.31771 -330.31771 -403.78969 -404.31603 -559.96691 -247.08614 -330.31771 0 37408 -330.31821 -330.31821 29.004197 4.1713049 27.27313 55.568157 -330.31821 0 Loop time of 0.0341332 on 1 procs for 14 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.316968779 -330.318207656 -330.318207656 Force two-norm initial, final = 0.548096 0.0896225 Force max component initial, final = 0.503688 0.068892 Final line search alpha, max atom move = 1.41434e-06 9.74369e-08 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023426 | 0.023426 | 0.023426 | 0.0 | 68.63 Neigh | 0.0072026 | 0.0072026 | 0.0072026 | 0.0 | 21.10 Comm | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 3.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.07 Other | | 0.002267 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 19 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 : 37408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37408 -330.29742 -330.29742 136.42635 -33.779731 108.5778 334.48096 -330.29742 0 37430 -330.29898 -330.29898 27.147678 25.685583 31.136754 24.620697 -330.29898 0 Loop time of 0.0413089 on 1 procs for 22 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.297416635 -330.298982537 -330.298982537 Force two-norm initial, final = 0.452872 0.0687521 Force max component initial, final = 0.414785 0.0386176 Final line search alpha, max atom move = 1.80154e-06 6.95709e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028449 | 0.028449 | 0.028449 | 0.0 | 68.87 Neigh | 0.0083685 | 0.0083685 | 0.0083685 | 0.0 | 20.26 Comm | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 4.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.07 Other | | 0.002704 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 37430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37430 -330.28848 -330.28848 96.4116 9.5114772 77.742001 201.98132 -330.28848 0 37445 -330.28921 -330.28921 -10.307197 -19.806972 -18.90049 7.785871 -330.28921 0 Loop time of 0.038131 on 1 procs for 15 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.28847578 -330.289209371 -330.289209371 Force two-norm initial, final = 0.274598 0.0471553 Force max component initial, final = 0.250505 0.0245687 Final line search alpha, max atom move = 3.48101e-06 8.5524e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027452 | 0.027452 | 0.027452 | 0.0 | 71.99 Neigh | 0.0065224 | 0.0065224 | 0.0065224 | 0.0 | 17.11 Comm | 0.001328 | 0.001328 | 0.001328 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.002793 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37445 -330.28914 -330.28914 20.133197 -11.024809 -7.8742727 79.298674 -330.28914 0 37463 -330.28995 -330.28995 131.36015 45.072893 184.16188 164.84569 -330.28995 0 Loop time of 0.036335 on 1 procs for 18 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.289144328 -330.289952733 -330.289952733 Force two-norm initial, final = 0.106478 0.312113 Force max component initial, final = 0.0983603 0.228444 Final line search alpha, max atom move = 8.96569e-08 2.04816e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026141 | 0.026141 | 0.026141 | 0.0 | 71.94 Neigh | 0.0065231 | 0.0065231 | 0.0065231 | 0.0 | 17.95 Comm | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002415 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 37463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37463 -330.29993 -330.29993 122.72417 77.200945 160.85114 130.12043 -330.29993 0 37480 -330.29993 -330.29993 118.55204 73.366752 156.403 125.88635 -330.29993 0 Loop time of 0.070749 on 1 procs for 17 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.299933235 -330.299933891 -330.299933891 Force two-norm initial, final = 0.275262 0.266539 Force max component initial, final = 0.199495 0.193979 Final line search alpha, max atom move = 9.83276e-08 1.90735e-08 Iterations, force evaluations = 17 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046572 | 0.046572 | 0.046572 | 0.0 | 65.83 Neigh | 0.016634 | 0.016634 | 0.016634 | 0.0 | 23.51 Comm | 0.0026083 | 0.0026083 | 0.0026083 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.09 Other | | 0.004872 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 37480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37480 -330.31863 -330.31863 71.165162 120.60172 101.88826 -8.9944915 -330.31863 0 37481 -330.31863 -330.31863 71.165162 120.60172 101.88826 -8.9944915 -330.31863 0 Loop time of 0.013463 on 1 procs for 1 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.318630504 -330.318630504 -330.318630504 Force two-norm initial, final = 0.211743 0.211743 Force max component initial, final = 0.149577 0.149577 Final line search alpha, max atom move = 2.55033e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011999 | 0.011999 | 0.011999 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.06 Other | | 0.001031 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 37481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37481 -330.34378 -330.34378 -11.336219 171.50276 23.287631 -228.79905 -330.34378 0 37494 -330.34566 -330.34566 129.84338 109.7047 150.65957 129.16588 -330.34566 0 Loop time of 0.0535169 on 1 procs for 13 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.343783827 -330.345661205 -330.345661205 Force two-norm initial, final = 0.390809 0.284095 Force max component initial, final = 0.283769 0.186831 Final line search alpha, max atom move = 1.35682e-07 2.53497e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047753 | 0.047753 | 0.047753 | 0.0 | 89.23 Neigh | 0.0029147 | 0.0029147 | 0.0029147 | 0.0 | 5.45 Comm | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.001916 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37494 -330.37705 -330.37705 15.886307 163.6591 46.443901 -162.44408 -330.37705 0 37500 -330.37776 -330.37776 23.983002 -29.826634 59.812232 41.963407 -330.37776 0 37502 -330.37777 -330.37777 13.286584 -25.714007 36.368609 29.205151 -330.37777 0 Loop time of 0.0552318 on 1 procs for 8 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.377048801 -330.377767525 -330.377767525 Force two-norm initial, final = 0.305418 0.0818271 Force max component initial, final = 0.202945 0.0450987 Final line search alpha, max atom move = 1.69171e-06 7.62939e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04374 | 0.04374 | 0.04374 | 0.0 | 79.19 Neigh | 0.0082896 | 0.0082896 | 0.0082896 | 0.0 | 15.01 Comm | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 1.80 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.002168 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 37502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37502 -330.41186 -330.41186 -120.19291 24.14773 -85.202868 -299.52359 -330.41186 0 37510 -330.41295 -330.41295 -46.569423 -36.502022 -93.769857 -9.4363904 -330.41295 0 Loop time of 0.0449979 on 1 procs for 8 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.411856007 -330.412948822 -330.412948822 Force two-norm initial, final = 0.403808 0.137408 Force max component initial, final = 0.371419 0.116261 Final line search alpha, max atom move = 8.17532e-07 9.50469e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04115 | 0.04115 | 0.04115 | 0.0 | 91.45 Neigh | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 3.34 Comm | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.05 Other | | 0.001645 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37510 -330.44685 -330.44685 -183.30024 14.450515 -228.20024 -336.151 -330.44685 0 37541 -330.44959 -330.44959 28.024705 45.612944 36.6281 1.8330715 -330.44959 0 Loop time of 0.12766 on 1 procs for 31 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.44685032 -330.449593527 -330.449593527 Force two-norm initial, final = 0.524119 0.0946183 Force max component initial, final = 0.416805 0.0565397 Final line search alpha, max atom move = 8.55536e-07 4.83718e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084785 | 0.084785 | 0.084785 | 0.0 | 66.41 Neigh | 0.031858 | 0.031858 | 0.031858 | 0.0 | 24.96 Comm | 0.006808 | 0.006808 | 0.006808 | 0.0 | 5.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.04 Other | | 0.004154 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 37541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37541 -330.4819 -330.4819 -92.189603 124.85982 -112.8211 -288.60754 -330.4819 0 37590 -330.48315 -330.48315 2.4992863 11.526548 3.2631499 -7.2918388 -330.48315 0 Loop time of 0.158087 on 1 procs for 49 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.481896508 -330.483147605 -330.483147605 Force two-norm initial, final = 0.427239 0.0252908 Force max component initial, final = 0.357777 0.0142847 Final line search alpha, max atom move = 9.88052e-06 1.4114e-07 Iterations, force evaluations = 49 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10875 | 0.10875 | 0.10875 | 0.0 | 68.79 Neigh | 0.033156 | 0.033156 | 0.033156 | 0.0 | 20.97 Comm | 0.0030117 | 0.0030117 | 0.0030117 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.04 Other | | 0.01311 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37590 -330.50684 -330.50684 -72.948847 131.81774 -147.39989 -203.26439 -330.50684 0 37600 -330.50726 -330.50726 -5.1004294 9.4323498 -0.51844913 -24.215189 -330.50726 0 37602 -330.50727 -330.50727 29.312164 54.811238 2.1164044 31.00885 -330.50727 0 Loop time of 0.0531259 on 1 procs for 12 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.506835972 -330.507265279 -330.507265279 Force two-norm initial, final = 0.359797 0.0814055 Force max component initial, final = 0.251956 0.067921 Final line search alpha, max atom move = 1.56887e-06 1.06559e-07 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027494 | 0.027494 | 0.027494 | 0.0 | 51.75 Neigh | 0.0035286 | 0.0035286 | 0.0035286 | 0.0 | 6.64 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 38.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.04 Other | | 0.00171 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 37602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37602 -330.51628 -330.51628 18.073047 217.88102 -138.06554 -25.596338 -330.51628 0 37610 -330.51641 -330.51641 -1.8319111 6.0859457 8.2533474 -19.835026 -330.51641 0 Loop time of 0.0450821 on 1 procs for 8 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.516275508 -330.516414023 -330.516414023 Force two-norm initial, final = 0.322732 0.0319854 Force max component initial, final = 0.270046 0.0245848 Final line search alpha, max atom move = 9.02367e-06 2.21845e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035562 | 0.035562 | 0.035562 | 0.0 | 78.88 Neigh | 0.0021482 | 0.0021482 | 0.0021482 | 0.0 | 4.76 Comm | 0.0055318 | 0.0055318 | 0.0055318 | 0.0 | 12.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Other | | 0.001821 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 37610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37610 -330.50553 -330.50553 60.822555 196.55582 -109.45626 95.368109 -330.50553 0 37611 -330.50553 -330.50553 60.822555 196.55582 -109.45626 95.368109 -330.50553 0 Loop time of 0.025002 on 1 procs for 1 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.50553484 -330.50553484 -330.50553484 Force two-norm initial, final = 0.306514 0.306514 Force max component initial, final = 0.24362 0.24362 Final line search alpha, max atom move = 7.8292e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022352 | 0.022352 | 0.022352 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 5.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.04 Other | | 0.001345 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 37611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37611 -330.47125 -330.47125 195.10449 386.15217 -199.44373 398.60501 -330.47125 0 37627 -330.47296 -330.47296 13.030094 9.7195946 9.6499349 19.720754 -330.47296 0 Loop time of 0.073667 on 1 procs for 16 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.47124615 -330.472959812 -330.472959812 Force two-norm initial, final = 0.748007 0.0391984 Force max component initial, final = 0.494048 0.0244413 Final line search alpha, max atom move = 5.43347e-06 1.32801e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060904 | 0.060904 | 0.060904 | 0.0 | 82.67 Neigh | 0.0087159 | 0.0087159 | 0.0087159 | 0.0 | 11.83 Comm | 0.001447 | 0.001447 | 0.001447 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.04 Other | | 0.002569 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 37627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37627 -330.41689 -330.41689 201.53876 158.29031 -48.980508 495.30649 -330.41689 0 37646 -330.41984 -330.41984 28.713833 24.64183 2.0080259 59.491643 -330.41984 0 Loop time of 0.090158 on 1 procs for 19 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.416885639 -330.41984345 -330.41984345 Force two-norm initial, final = 0.676001 0.0830138 Force max component initial, final = 0.614016 0.0737415 Final line search alpha, max atom move = 1.03461e-06 7.62939e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07563 | 0.07563 | 0.07563 | 0.0 | 83.89 Neigh | 0.0096796 | 0.0096796 | 0.0096796 | 0.0 | 10.74 Comm | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.05 Other | | 0.003147 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37646 -330.3458 -330.3458 248.66746 103.34283 -30.758747 673.41831 -330.3458 0 37666 -330.35002 -330.35002 28.177793 81.067571 -12.515555 15.981363 -330.35002 0 Loop time of 0.0792599 on 1 procs for 20 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.34580237 -330.350019888 -330.350019888 Force two-norm initial, final = 0.877039 0.110905 Force max component initial, final = 0.834959 0.100555 Final line search alpha, max atom move = 7.58729e-07 7.62939e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055323 | 0.055323 | 0.055323 | 0.0 | 69.80 Neigh | 0.019771 | 0.019771 | 0.019771 | 0.0 | 24.94 Comm | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.002738 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 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 : 37666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37666 -330.26332 -330.26332 260.98843 80.303593 -24.583081 727.24479 -330.26332 0 37700 -330.26984 -330.26984 -53.140665 55.89622 -124.22266 -91.095557 -330.26984 0 37707 -330.27003 -330.27003 88.103422 118.29512 35.696212 110.31893 -330.27003 0 Loop time of 0.136919 on 1 procs for 41 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.26332412 -330.270026676 -330.270026676 Force two-norm initial, final = 0.942454 0.210171 Force max component initial, final = 0.901906 0.146764 Final line search alpha, max atom move = 1.80576e-07 2.6502e-08 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069019 | 0.069019 | 0.069019 | 0.0 | 50.41 Neigh | 0.033159 | 0.033159 | 0.033159 | 0.0 | 24.22 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 10.91 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Other | | 0.01973 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 53 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 : 37707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37707 -330.17927 -330.17927 321.0242 54.241616 44.324682 864.50631 -330.17927 0 37731 -330.18402 -330.18402 36.743309 105.89584 10.76181 -6.4277226 -330.18402 0 Loop time of 0.09796 on 1 procs for 24 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.17927074 -330.184015227 -330.184015227 Force two-norm initial, final = 1.1021 0.137933 Force max component initial, final = 1.07235 0.131433 Final line search alpha, max atom move = 5.61538e-07 7.38049e-08 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067534 | 0.067534 | 0.067534 | 0.0 | 68.94 Neigh | 0.025268 | 0.025268 | 0.025268 | 0.0 | 25.79 Comm | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.04 Other | | 0.003194 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 30 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 : 37731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37731 -330.09151 -330.09151 273.37373 9.7501566 34.705341 775.66571 -330.09151 0 37791 -330.10015 -330.10015 12.651473 -18.344183 15.504266 40.794335 -330.10015 0 Loop time of 0.195784 on 1 procs for 60 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.091513215 -330.100150184 -330.100150184 Force two-norm initial, final = 0.998754 0.0638338 Force max component initial, final = 0.96245 0.0506108 Final line search alpha, max atom move = 1.88234e-06 9.52668e-08 Iterations, force evaluations = 60 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14265 | 0.14265 | 0.14265 | 0.0 | 72.86 Neigh | 0.042239 | 0.042239 | 0.042239 | 0.0 | 21.57 Comm | 0.0041494 | 0.0041494 | 0.0041494 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.04 Other | | 0.006659 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 70 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 : 37791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37791 -330.0147 -330.0147 256.10742 -93.909626 52.39218 809.8397 -330.0147 0 37800 -330.01879 -330.01879 -33.727379 -40.816366 -44.656826 -15.708945 -330.01879 0 37838 -330.02223 -330.02223 15.213519 10.339737 10.882587 24.418232 -330.02223 0 Loop time of 0.189592 on 1 procs for 47 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.014695535 -330.022230518 -330.022230518 Force two-norm initial, final = 1.04587 0.053927 Force max component initial, final = 1.00517 0.0303008 Final line search alpha, max atom move = 3.0609e-06 9.27477e-08 Iterations, force evaluations = 47 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13094 | 0.13094 | 0.13094 | 0.0 | 69.07 Neigh | 0.020429 | 0.020429 | 0.020429 | 0.0 | 10.78 Comm | 0.019378 | 0.019378 | 0.019378 | 0.0 | 10.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Other | | 0.01874 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37838 -330.04171 -330.04171 -53.925699 -8.8306235 20.31775 -173.26422 -330.04171 0 37854 -330.04205 -330.04205 18.786991 -4.8310875 18.680301 42.511761 -330.04205 0 Loop time of 0.0840969 on 1 procs for 16 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.041713427 -330.042053297 -330.042053297 Force two-norm initial, final = 0.225346 0.0633585 Force max component initial, final = 0.215123 0.0527858 Final line search alpha, max atom move = 2.71601e-06 1.43367e-07 Iterations, force evaluations = 16 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042543 | 0.042543 | 0.042543 | 0.0 | 50.59 Neigh | 0.024962 | 0.024962 | 0.024962 | 0.0 | 29.68 Comm | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.05 Other | | 0.01509 | | | 17.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 37854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37854 -329.96855 -329.96855 255.5582 -42.112212 60.465782 748.32102 -329.96855 0 37868 -329.97289 -329.97289 28.645586 13.983114 24.492993 47.460652 -329.97289 0 Loop time of 0.083657 on 1 procs for 14 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.968546396 -329.972886581 -329.972886581 Force two-norm initial, final = 0.965509 0.0972726 Force max component initial, final = 0.929019 0.0589112 Final line search alpha, max atom move = 7.16376e-07 4.22026e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073444 | 0.073444 | 0.073444 | 0.0 | 87.79 Neigh | 0.0062935 | 0.0062935 | 0.0062935 | 0.0 | 7.52 Comm | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.05 Other | | 0.002662 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37868 -329.9127 -329.9127 247.80227 -0.29058026 66.922833 676.77455 -329.9127 0 37900 -329.91766 -329.91766 -106.70164 86.699448 -432.60484 25.800464 -329.91766 0 37930 -329.91904 -329.91904 -17.572 -18.200828 -50.391589 15.876417 -329.91904 0 Loop time of 0.210346 on 1 procs for 62 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.912697158 -329.919040245 -329.919040245 Force two-norm initial, final = 0.861243 0.0734354 Force max component initial, final = 0.840471 0.0625994 Final line search alpha, max atom move = 1.59348e-06 9.97511e-08 Iterations, force evaluations = 62 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12957 | 0.12957 | 0.12957 | 0.0 | 61.60 Neigh | 0.056657 | 0.056657 | 0.056657 | 0.0 | 26.94 Comm | 0.0043774 | 0.0043774 | 0.0043774 | 0.0 | 2.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Other | | 0.01961 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 37930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37930 -329.87292 -329.87292 165.30332 -32.740128 -11.978912 540.62901 -329.87292 0 37994 -329.87709 -329.87709 9.2570103 -4.4621158 -11.860362 44.093508 -329.87709 0 Loop time of 0.104965 on 1 procs for 64 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.872917189 -329.877089311 -329.877089311 Force two-norm initial, final = 0.694017 0.0621662 Force max component initial, final = 0.671626 0.0547728 Final line search alpha, max atom move = 2.78583e-06 1.52588e-07 Iterations, force evaluations = 64 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067827 | 0.067827 | 0.067827 | 0.0 | 64.62 Neigh | 0.027681 | 0.027681 | 0.027681 | 0.0 | 26.37 Comm | 0.0034549 | 0.0034549 | 0.0034549 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.08 Other | | 0.005922 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 62 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 : 37994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37994 -329.84421 -329.84421 148.07321 -23.431369 18.6739 448.97711 -329.84421 0 38000 -329.84512 -329.84512 -352.29009 -374.68033 -412.79508 -269.39485 -329.84512 0 38009 -329.84537 -329.84537 -14.370271 -13.402718 -3.8708534 -25.837242 -329.84537 0 Loop time of 0.041343 on 1 procs for 15 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.844207075 -329.845372194 -329.845372194 Force two-norm initial, final = 0.57334 0.0461884 Force max component initial, final = 0.557902 0.0321009 Final line search alpha, max atom move = 5.9425e-06 1.9076e-07 Iterations, force evaluations = 15 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028361 | 0.028361 | 0.028361 | 0.0 | 68.60 Neigh | 0.0090988 | 0.0090988 | 0.0090988 | 0.0 | 22.01 Comm | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 3.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.05 Other | | 0.002491 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 20 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 : 38009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38009 -329.82253 -329.82253 87.020047 -29.410893 18.4099 272.06113 -329.82253 0 38067 -329.82508 -329.82508 1.3364225 12.004423 -8.2628564 0.26770046 -329.82508 0 Loop time of 0.0981019 on 1 procs for 58 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.822528701 -329.825077152 -329.825077152 Force two-norm initial, final = 0.358307 0.0228532 Force max component initial, final = 0.338134 0.0149228 Final line search alpha, max atom move = 2.13263e-05 3.18247e-07 Iterations, force evaluations = 58 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061754 | 0.061754 | 0.061754 | 0.0 | 62.95 Neigh | 0.026514 | 0.026514 | 0.026514 | 0.0 | 27.03 Comm | 0.0035644 | 0.0035644 | 0.0035644 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.07 Other | | 0.006204 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 60 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 : 38067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38067 -329.81237 -329.81237 62.529354 4.3098764 5.2760967 178.00209 -329.81237 0 38077 -329.81257 -329.81257 11.326219 18.53522 18.383748 -2.9403129 -329.81257 0 Loop time of 0.0489359 on 1 procs for 10 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.812370608 -329.812566979 -329.812566979 Force two-norm initial, final = 0.227726 0.0388291 Force max component initial, final = 0.221264 0.0230425 Final line search alpha, max atom move = 6.62203e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032123 | 0.032123 | 0.032123 | 0.0 | 65.64 Neigh | 0.013932 | 0.013932 | 0.013932 | 0.0 | 28.47 Comm | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.06 Other | | 0.001845 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 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 : 38077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38077 -329.80806 -329.80806 34.549793 18.557692 22.349614 62.742073 -329.80806 0 38078 -329.80806 -329.80806 34.549793 18.557692 22.349614 62.742073 -329.80806 0 Loop time of 0.0259638 on 1 procs for 1 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.808064761 -329.808064761 -329.808064761 Force two-norm initial, final = 0.0903748 0.0903748 Force max component initial, final = 0.0779966 0.0779966 Final line search alpha, max atom move = 9.7817e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023807 | 0.023807 | 0.023807 | 0.0 | 91.69 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 2.76 Comm | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.001039 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 38078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38078 -329.81135 -329.81135 18.734286 24.997543 16.256744 14.948572 -329.81135 0 38079 -329.81135 -329.81135 18.734286 24.997543 16.256744 14.948572 -329.81135 0 Loop time of 0.0289831 on 1 procs for 1 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.811352329 -329.811352329 -329.811352329 Force two-norm initial, final = 0.0464618 0.0464618 Force max component initial, final = 0.0310752 0.0310752 Final line search alpha, max atom move = 4.91028e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023327 | 0.023327 | 0.023327 | 0.0 | 80.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.005142 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38079 -329.82236 -329.82236 -33.839457 38.418438 0.83598794 -140.7728 -329.82236 0 38086 -329.82249 -329.82249 14.989587 28.297698 21.139522 -4.4684603 -329.82249 0 Loop time of 0.0416799 on 1 procs for 7 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.82235675 -329.822488819 -329.822488819 Force two-norm initial, final = 0.186945 0.0463315 Force max component initial, final = 0.174999 0.0351741 Final line search alpha, max atom move = 4.24718e-06 1.49391e-07 Iterations, force evaluations = 7 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035168 | 0.035168 | 0.035168 | 0.0 | 84.38 Neigh | 0.0044286 | 0.0044286 | 0.0044286 | 0.0 | 10.63 Comm | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Other | | 0.001275 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15539 Ave neighs/atom = 133.957 Neighbor list builds = 12 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 : 38086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38086 -329.84136 -329.84136 -71.704366 48.757133 -2.7796114 -261.09062 -329.84136 0 38095 -329.84186 -329.84186 26.644592 40.545516 38.964222 0.42403857 -329.84186 0 Loop time of 0.0734408 on 1 procs for 9 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.841364235 -329.841860577 -329.841860577 Force two-norm initial, final = 0.339896 0.0766204 Force max component initial, final = 0.324549 0.0503904 Final line search alpha, max atom move = 1.97245e-06 9.93926e-08 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038987 | 0.038987 | 0.038987 | 0.0 | 53.09 Neigh | 0.015774 | 0.015774 | 0.015774 | 0.0 | 21.48 Comm | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.03 Other | | 0.01749 | | | 23.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38095 -329.86907 -329.86907 -93.690353 63.027862 6.8979174 -350.99684 -329.86907 0 38100 -329.86981 -329.86981 230.56075 363.72273 531.59388 -203.63435 -329.86981 0 38118 -329.87072 -329.87072 13.650701 15.061585 6.077512 19.813005 -329.87072 0 Loop time of 0.0945969 on 1 procs for 23 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.869066801 -329.870715236 -329.870715236 Force two-norm initial, final = 0.457785 0.0394466 Force max component initial, final = 0.436249 0.0246282 Final line search alpha, max atom move = 5.4934e-06 1.35292e-07 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070748 | 0.070748 | 0.070748 | 0.0 | 74.79 Neigh | 0.018228 | 0.018228 | 0.018228 | 0.0 | 19.27 Comm | 0.002059 | 0.002059 | 0.002059 | 0.0 | 2.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Other | | 0.003501 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 30 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 : 38118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38118 -329.90733 -329.90733 -143.7292 29.749403 -33.682487 -427.25451 -329.90733 0 38142 -329.90987 -329.90987 45.623771 59.112255 -9.8243751 87.583433 -329.90987 0 Loop time of 0.0560081 on 1 procs for 24 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.90732875 -329.909865045 -329.909865045 Force two-norm initial, final = 0.553076 0.138251 Force max component initial, final = 0.53094 0.10885 Final line search alpha, max atom move = 5.83577e-07 6.35222e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042866 | 0.042866 | 0.042866 | 0.0 | 76.53 Neigh | 0.007956 | 0.007956 | 0.007956 | 0.0 | 14.21 Comm | 0.0017035 | 0.0017035 | 0.0017035 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.07 Other | | 0.003443 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38142 -329.95666 -329.95666 -148.49705 60.754512 -55.628069 -450.61761 -329.95666 0 38178 -329.96088 -329.96088 23.636907 15.217398 -6.7278348 62.421157 -329.96088 0 Loop time of 0.073225 on 1 procs for 36 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.95665925 -329.9608802 -329.9608802 Force two-norm initial, final = 0.600962 0.0901884 Force max component initial, final = 0.559823 0.0775562 Final line search alpha, max atom move = 9.83724e-07 7.62939e-08 Iterations, force evaluations = 36 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048555 | 0.048555 | 0.048555 | 0.0 | 66.31 Neigh | 0.017224 | 0.017224 | 0.017224 | 0.0 | 23.52 Comm | 0.0026033 | 0.0026033 | 0.0026033 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.09 Other | | 0.004777 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38178 -330.01905 -330.01905 -197.20542 20.215384 -54.526618 -557.30503 -330.01905 0 38200 -330.02303 -330.02303 -34.783618 -22.688839 -62.009495 -19.652521 -330.02303 0 38210 -330.02343 -330.02343 54.286745 55.24369 44.886224 62.730322 -330.02343 0 Loop time of 0.0580962 on 1 procs for 32 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.019047102 -330.023434868 -330.023434868 Force two-norm initial, final = 0.72046 0.12759 Force max component initial, final = 0.692169 0.0779194 Final line search alpha, max atom move = 6.19939e-07 4.83053e-08 Iterations, force evaluations = 32 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038048 | 0.038048 | 0.038048 | 0.0 | 65.49 Neigh | 0.013947 | 0.013947 | 0.013947 | 0.0 | 24.01 Comm | 0.002095 | 0.002095 | 0.002095 | 0.0 | 3.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.07 Other | | 0.003949 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 34 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 : 38210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38210 -330.08942 -330.08942 -168.54404 86.721797 1.2061188 -593.56003 -330.08942 0 38297 -330.09799 -330.09799 9.813099 -4.8965549 30.707612 3.62824 -330.09799 0 Loop time of 0.120443 on 1 procs for 87 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.08942278 -330.097986807 -330.097986807 Force two-norm initial, final = 0.784034 0.0470714 Force max component initial, final = 0.736946 0.0381164 Final line search alpha, max atom move = 4.76378e-06 1.81578e-07 Iterations, force evaluations = 87 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082104 | 0.082104 | 0.082104 | 0.0 | 68.17 Neigh | 0.025808 | 0.025808 | 0.025808 | 0.0 | 21.43 Comm | 0.0045698 | 0.0045698 | 0.0045698 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.08 Other | | 0.007862 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38297 -330.17216 -330.17216 -210.71638 58.914311 -2.4029265 -688.66052 -330.17216 0 38300 -330.17261 -330.17261 84.540898 -70.138305 -28.187472 351.94847 -330.17261 0 38328 -330.177 -330.177 -6.3537601 35.165035 -62.939985 8.7136695 -330.177 0 Loop time of 0.0584579 on 1 procs for 31 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.172161836 -330.176999783 -330.176999783 Force two-norm initial, final = 0.888011 0.101005 Force max component initial, final = 0.854758 0.0780897 Final line search alpha, max atom move = 9.74771e-07 7.61196e-08 Iterations, force evaluations = 31 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040052 | 0.040052 | 0.040052 | 0.0 | 68.51 Neigh | 0.012328 | 0.012328 | 0.012328 | 0.0 | 21.09 Comm | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 3.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.003968 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 38328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38328 -330.25109 -330.25109 -224.16014 84.106093 -82.439198 -674.14731 -330.25109 0 38339 -330.2549 -330.2549 28.262945 33.713822 23.812128 27.262886 -330.2549 0 Loop time of 0.0314341 on 1 procs for 11 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.251092285 -330.254897526 -330.254897526 Force two-norm initial, final = 0.884004 0.105582 Force max component initial, final = 0.836502 0.0418088 Final line search alpha, max atom move = 9.12414e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023768 | 0.023768 | 0.023768 | 0.0 | 75.61 Neigh | 0.0044625 | 0.0044625 | 0.0044625 | 0.0 | 14.20 Comm | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.00218 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 38339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38339 -330.32076 -330.32076 -185.22256 26.626758 16.790743 -599.08517 -330.32076 0 38361 -330.33006 -330.33006 92.59388 157.56615 45.571701 74.643783 -330.33006 0 Loop time of 0.0414779 on 1 procs for 22 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 = -330.320758856 -330.330057552 -330.330057552 Force two-norm initial, final = 0.794154 0.235919 Force max component initial, final = 0.743144 0.195362 Final line search alpha, max atom move = 1.51949e-07 2.9685e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030432 | 0.030432 | 0.030432 | 0.0 | 73.37 Neigh | 0.0068698 | 0.0068698 | 0.0068698 | 0.0 | 16.56 Comm | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002807 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38361 -330.38946 -330.38946 -120.86706 82.134001 59.978852 -504.71402 -330.38946 0 38400 -330.39793 -330.39793 149.87818 161.20763 120.98873 167.4382 -330.39793 0 38414 -330.39986 -330.39986 57.414864 55.350028 92.916344 23.97822 -330.39986 0 Loop time of 0.0927491 on 1 procs for 53 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.389460899 -330.399858935 -330.399858935 Force two-norm initial, final = 0.666156 0.147247 Force max component initial, final = 0.625857 0.115193 Final line search alpha, max atom move = 5.30902e-07 6.11562e-08 Iterations, force evaluations = 53 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056298 | 0.056298 | 0.056298 | 0.0 | 60.70 Neigh | 0.027197 | 0.027197 | 0.027197 | 0.0 | 29.32 Comm | 0.0034816 | 0.0034816 | 0.0034816 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.07 Other | | 0.005688 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38414 -330.44777 -330.44777 -138.13114 -84.159508 137.46667 -467.7006 -330.44777 0 38432 -330.4506 -330.4506 42.449804 51.526741 37.629632 38.19304 -330.4506 0 Loop time of 0.0418348 on 1 procs for 18 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.447773617 -330.450597875 -330.450597875 Force two-norm initial, final = 0.641444 0.104769 Force max component initial, final = 0.579813 0.0638652 Final line search alpha, max atom move = 9.76598e-07 6.23706e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02993 | 0.02993 | 0.02993 | 0.0 | 71.54 Neigh | 0.0075581 | 0.0075581 | 0.0075581 | 0.0 | 18.07 Comm | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.09 Other | | 0.002897 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 38432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38432 -330.47998 -330.47998 -101.67314 -125.34987 117.14222 -296.81176 -330.47998 0 38451 -330.48196 -330.48196 17.508712 66.785048 0.77230931 -15.031221 -330.48196 0 Loop time of 0.040221 on 1 procs for 19 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.479983555 -330.481962556 -330.481962556 Force two-norm initial, final = 0.435797 0.110873 Force max component initial, final = 0.367886 0.0827771 Final line search alpha, max atom move = 8.72143e-07 7.21935e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028648 | 0.028648 | 0.028648 | 0.0 | 71.23 Neigh | 0.0075705 | 0.0075705 | 0.0075705 | 0.0 | 18.82 Comm | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.002624 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 38451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38451 -330.49039 -330.49039 -54.865626 -119.10913 118.41202 -163.89977 -330.49039 0 38492 -330.49352 -330.49352 43.074338 17.67239 76.823294 34.72733 -330.49352 0 Loop time of 0.078006 on 1 procs for 41 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.490390104 -330.493520125 -330.493520125 Force two-norm initial, final = 0.300796 0.116539 Force max component initial, final = 0.203119 0.0951825 Final line search alpha, max atom move = 6.15847e-07 5.86179e-08 Iterations, force evaluations = 41 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05477 | 0.05477 | 0.05477 | 0.0 | 70.21 Neigh | 0.014846 | 0.014846 | 0.014846 | 0.0 | 19.03 Comm | 0.0026433 | 0.0026433 | 0.0026433 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.09 Other | | 0.005673 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38492 -330.48125 -330.48125 47.832401 -157.43392 223.23063 77.700494 -330.48125 0 38496 -330.48133 -330.48133 34.761704 42.64132 28.689517 32.954275 -330.48133 0 Loop time of 0.020107 on 1 procs for 4 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.481253626 -330.481332726 -330.481332726 Force two-norm initial, final = 0.356705 0.0948735 Force max component initial, final = 0.276616 0.052855 Final line search alpha, max atom move = 6.91237e-07 3.65353e-08 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016479 | 0.016479 | 0.016479 | 0.0 | 81.96 Neigh | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 6.83 Comm | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001669 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 38496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38496 -330.45218 -330.45218 109.98014 -105.97083 188.15476 247.75648 -330.45218 0 38500 -330.45229 -330.45229 -81.374562 -204.79437 -119.12576 79.796438 -330.45229 0 38506 -330.45311 -330.45311 51.04284 43.779645 102.35421 6.9946626 -330.45311 0 Loop time of 0.0262868 on 1 procs for 10 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.452176725 -330.453106192 -330.453106192 Force two-norm initial, final = 0.425948 0.145002 Force max component initial, final = 0.307011 0.12683 Final line search alpha, max atom move = 3.00772e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020109 | 0.020109 | 0.020109 | 0.0 | 76.50 Neigh | 0.003577 | 0.003577 | 0.003577 | 0.0 | 13.61 Comm | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 3.12 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.05 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001741 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 38506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38506 -330.41357 -330.41357 180.88612 -65.485935 258.44627 349.69801 -330.41357 0 38535 -330.4156 -330.4156 2.1887473 5.8274698 5.9711485 -5.2323762 -330.4156 0 Loop time of 0.0600431 on 1 procs for 29 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 = -330.413565448 -330.415597126 -330.415597126 Force two-norm initial, final = 0.560286 0.0249248 Force max component initial, final = 0.43336 0.00739975 Final line search alpha, max atom move = 1.52588e-05 1.12911e-07 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039501 | 0.039501 | 0.039501 | 0.0 | 65.79 Neigh | 0.014231 | 0.014231 | 0.014231 | 0.0 | 23.70 Comm | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.07 Other | | 0.004069 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 34 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 : 38535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38535 -330.37271 -330.37271 163.67822 -68.148171 148.91563 410.26719 -330.37271 0 38550 -330.37405 -330.37405 103.71492 110.30975 113.67102 87.163984 -330.37405 0 Loop time of 0.0453081 on 1 procs for 15 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.372712209 -330.374054748 -330.374054748 Force two-norm initial, final = 0.563747 0.226482 Force max component initial, final = 0.508517 0.140901 Final line search alpha, max atom move = 1.35368e-07 1.90735e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031048 | 0.031048 | 0.031048 | 0.0 | 68.53 Neigh | 0.0092556 | 0.0092556 | 0.0092556 | 0.0 | 20.43 Comm | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003384 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38550 -330.33159 -330.33159 274.29506 49.715272 242.34793 530.82196 -330.33159 0 38578 -330.33425 -330.33425 9.3105044 20.645052 -0.64977826 7.9362398 -330.33425 0 Loop time of 0.0511479 on 1 procs for 28 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.33159253 -330.33424747 -330.33424747 Force two-norm initial, final = 0.744707 0.0413096 Force max component initial, final = 0.65799 0.0256015 Final line search alpha, max atom move = 5.96011e-06 1.52588e-07 Iterations, force evaluations = 28 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037212 | 0.037212 | 0.037212 | 0.0 | 72.75 Neigh | 0.0085783 | 0.0085783 | 0.0085783 | 0.0 | 16.77 Comm | 0.0016894 | 0.0016894 | 0.0016894 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.09 Other | | 0.003622 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 38578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38578 -330.2969 -330.2969 165.77576 -34.466007 107.52617 424.26712 -330.2969 0 38593 -330.29876 -330.29876 59.442685 -12.295009 106.76954 83.853525 -330.29876 0 Loop time of 0.0478849 on 1 procs for 15 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.29689666 -330.298761911 -330.298761911 Force two-norm initial, final = 0.564228 0.18181 Force max component initial, final = 0.526055 0.132415 Final line search alpha, max atom move = 2.88087e-07 3.8147e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032902 | 0.032902 | 0.032902 | 0.0 | 68.71 Neigh | 0.0094855 | 0.0094855 | 0.0094855 | 0.0 | 19.81 Comm | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003822 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38593 -330.26839 -330.26839 190.82009 -62.751754 194.25048 440.96154 -330.26839 0 38600 -330.26991 -330.26991 -19.990297 35.417336 14.916985 -110.30521 -330.26991 0 38602 -330.26993 -330.26993 42.342807 45.941259 43.025157 38.062004 -330.26993 0 Loop time of 0.0288131 on 1 procs for 9 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.268389539 -330.269933746 -330.269933746 Force two-norm initial, final = 0.623789 0.112834 Force max component initial, final = 0.546822 0.056991 Final line search alpha, max atom move = 4.98739e-07 2.84236e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021075 | 0.021075 | 0.021075 | 0.0 | 73.14 Neigh | 0.0046873 | 0.0046873 | 0.0046873 | 0.0 | 16.27 Comm | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 3.19 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002085 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38602 -330.24884 -330.24884 141.56035 8.953035 105.93782 309.79021 -330.24884 0 38616 -330.25091 -330.25091 41.602464 -52.211512 135.40495 41.613952 -330.25091 0 Loop time of 0.0340681 on 1 procs for 14 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.248842718 -330.25091218 -330.25091218 Force two-norm initial, final = 0.420036 0.195531 Force max component initial, final = 0.384225 0.167982 Final line search alpha, max atom move = 2.38701e-07 4.00976e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023441 | 0.023441 | 0.023441 | 0.0 | 68.81 Neigh | 0.00735 | 0.00735 | 0.00735 | 0.0 | 21.57 Comm | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002083 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 20 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 : 38616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38616 -330.24035 -330.24035 104.40241 -68.198459 171.52689 209.87879 -330.24035 0 38636 -330.24138 -330.24138 11.158953 9.3223539 46.955489 -22.800985 -330.24138 0 Loop time of 0.0470128 on 1 procs for 20 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.240350574 -330.24137642 -330.24137642 Force two-norm initial, final = 0.358541 0.0906414 Force max component initial, final = 0.260335 0.0582451 Final line search alpha, max atom move = 1.30988e-06 7.62939e-08 Iterations, force evaluations = 20 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034562 | 0.034562 | 0.034562 | 0.0 | 73.52 Neigh | 0.0072031 | 0.0072031 | 0.0072031 | 0.0 | 15.32 Comm | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.11 Other | | 0.003603 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 38636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38636 -330.24172 -330.24172 36.745405 18.559323 55.077363 36.599527 -330.24172 0 38637 -330.24172 -330.24172 36.745405 18.559323 55.077363 36.599527 -330.24172 0 Loop time of 0.014931 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.24171578 -330.24171578 -330.24171578 Force two-norm initial, final = 0.108708 0.108708 Force max component initial, final = 0.0683254 0.0683254 Final line search alpha, max atom move = 5.58313e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013318 | 0.013318 | 0.013318 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.08 Other | | 0.001204 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38637 -330.25259 -330.25259 26.386502 52.058754 35.967585 -8.8668326 -330.25259 0 38638 -330.25259 -330.25259 26.386502 52.058754 35.967585 -8.8668326 -330.25259 0 Loop time of 0.012558 on 1 procs for 1 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.252593184 -330.252593184 -330.252593184 Force two-norm initial, final = 0.0933113 0.0933113 Force max component initial, final = 0.0645807 0.0645807 Final line search alpha, max atom move = 1.18137e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011189 | 0.011189 | 0.011189 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.08 Other | | 0.001009 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 38638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38638 -330.27281 -330.27281 -20.727576 101.82293 -7.5534878 -156.45217 -330.27281 0 38640 -330.27284 -330.27284 43.44446 57.791083 32.815267 39.72703 -330.27284 0 Loop time of 0.0162539 on 1 procs for 2 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.272813697 -330.27284373 -330.27284373 Force two-norm initial, final = 0.237775 0.109513 Force max component initial, final = 0.194084 0.0716798 Final line search alpha, max atom move = 8.0972e-07 5.80406e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0135 | 0.0135 | 0.0135 | 0.0 | 83.06 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 4.47 Comm | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.12 Other | | 0.001505 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38640 -330.30021 -330.30021 -37.667841 112.91148 -30.418842 -195.49616 -330.30021 0 38643 -330.30028 -330.30028 59.732085 66.72875 44.097345 68.37016 -330.30028 0 Loop time of 0.0187509 on 1 procs for 3 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.300208148 -330.300277519 -330.300277519 Force two-norm initial, final = 0.309609 0.180715 Force max component initial, final = 0.242504 0.0848196 Final line search alpha, max atom move = 2.24871e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015033 | 0.015033 | 0.015033 | 0.0 | 80.17 Neigh | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 8.82 Comm | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001467 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 38643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38643 -330.33205 -330.33205 -48.611777 118.24973 -34.54492 -229.54014 -330.33205 0 38658 -330.33578 -330.33578 17.918715 25.374813 25.959497 2.421835 -330.33578 0 Loop time of 0.0363309 on 1 procs for 15 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.332049744 -330.335783173 -330.335783173 Force two-norm initial, final = 0.395594 0.0583028 Force max component initial, final = 0.284707 0.032196 Final line search alpha, max atom move = 2.10831e-06 6.7879e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027176 | 0.027176 | 0.027176 | 0.0 | 74.80 Neigh | 0.0050807 | 0.0050807 | 0.0050807 | 0.0 | 13.98 Comm | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002825 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38658 -330.37258 -330.37258 -112.5182 78.735551 -73.675484 -342.61468 -330.37258 0 38668 -330.37387 -330.37387 58.578124 87.012085 45.038516 43.68377 -330.37387 0 Loop time of 0.043592 on 1 procs for 10 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.37257802 -330.373871593 -330.373871593 Force two-norm initial, final = 0.468789 0.14433 Force max component initial, final = 0.424914 0.107883 Final line search alpha, max atom move = 3.53447e-07 3.81308e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037104 | 0.037104 | 0.037104 | 0.0 | 85.12 Neigh | 0.0037072 | 0.0037072 | 0.0037072 | 0.0 | 8.50 Comm | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.04 Other | | 0.001871 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 38668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38668 -330.41122 -330.41122 -77.145586 141.54703 -68.892694 -304.09109 -330.41122 0 38686 -330.41389 -330.41389 29.385926 46.007322 59.763597 -17.61314 -330.41389 0 Loop time of 0.0771708 on 1 procs for 18 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.411223309 -330.413893431 -330.413893431 Force two-norm initial, final = 0.456159 0.106857 Force max component initial, final = 0.377069 0.0741043 Final line search alpha, max atom move = 6.4314e-07 4.76594e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038143 | 0.038143 | 0.038143 | 0.0 | 49.43 Neigh | 0.0069299 | 0.0069299 | 0.0069299 | 0.0 | 8.98 Comm | 0.02961 | 0.02961 | 0.02961 | 0.0 | 38.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.05 Other | | 0.002452 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 38686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38686 -330.44933 -330.44933 -93.247501 120.54988 -68.204859 -332.08752 -330.44933 0 38700 -330.45118 -330.45118 -59.817987 -54.021941 -69.378969 -56.05305 -330.45118 0 38709 -330.45131 -330.45131 18.430364 22.597658 13.71425 18.979184 -330.45131 0 Loop time of 0.100464 on 1 procs for 23 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.449326453 -330.451312049 -330.451312049 Force two-norm initial, final = 0.470012 0.0708767 Force max component initial, final = 0.411734 0.0280089 Final line search alpha, max atom move = 1.36196e-06 3.8147e-08 Iterations, force evaluations = 23 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050114 | 0.050114 | 0.050114 | 0.0 | 49.88 Neigh | 0.012527 | 0.012527 | 0.012527 | 0.0 | 12.47 Comm | 0.017691 | 0.017691 | 0.017691 | 0.0 | 17.61 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.05 Other | | 0.02006 | | | 19.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 38709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38709 -330.4803 -330.4803 -69.919241 135.93669 -124.83789 -220.85652 -330.4803 0 38722 -330.48079 -330.48079 23.560742 5.472466 33.970581 31.23918 -330.48079 0 Loop time of 0.0594761 on 1 procs for 13 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.48029742 -330.480794642 -330.480794642 Force two-norm initial, final = 0.360852 0.0762209 Force max component initial, final = 0.273792 0.0421155 Final line search alpha, max atom move = 1.05712e-06 4.45213e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053055 | 0.053055 | 0.053055 | 0.0 | 89.20 Neigh | 0.0034647 | 0.0034647 | 0.0034647 | 0.0 | 5.83 Comm | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.04 Other | | 0.002035 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38722 -330.49593 -330.49593 -10.905858 149.06181 -99.617573 -82.16181 -330.49593 0 38724 -330.49595 -330.49595 33.559249 34.809148 18.086625 47.781973 -330.49595 0 Loop time of 0.0315468 on 1 procs for 2 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.495927124 -330.495950766 -330.495950766 Force two-norm initial, final = 0.247663 0.0862384 Force max component initial, final = 0.184772 0.0592328 Final line search alpha, max atom move = 1.20502e-06 7.13767e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029122 | 0.029122 | 0.029122 | 0.0 | 92.31 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 2.28 Comm | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.001218 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38724 -330.49205 -330.49205 64.789878 194.12961 -95.363914 95.603941 -330.49205 0 38725 -330.49205 -330.49205 64.789878 194.12961 -95.363914 95.603941 -330.49205 0 Loop time of 0.0328009 on 1 procs for 1 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.492049539 -330.492049539 -330.492049539 Force two-norm initial, final = 0.2961 0.2961 Force max component initial, final = 0.240627 0.240627 Final line search alpha, max atom move = 7.92659e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030818 | 0.030818 | 0.030818 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.06 Other | | 0.001506 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38725 -330.46599 -330.46599 165.75643 353.73916 -180.53736 324.06747 -330.46599 0 38739 -330.46677 -330.46677 0.21123649 2.5757357 7.8119094 -9.7539356 -330.46677 0 Loop time of 0.064621 on 1 procs for 14 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.465988709 -330.466771131 -330.466771131 Force two-norm initial, final = 0.644441 0.0248236 Force max component initial, final = 0.438465 0.0120895 Final line search alpha, max atom move = 1.52588e-05 1.84471e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021732 | 0.021732 | 0.021732 | 0.0 | 33.63 Neigh | 0.025202 | 0.025202 | 0.025202 | 0.0 | 39.00 Comm | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Other | | 0.01646 | | | 25.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 38739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38739 -330.41868 -330.41868 159.49043 131.9725 -47.285109 393.78389 -330.41868 0 38752 -330.42027 -330.42027 23.638948 21.234301 23.529669 26.152873 -330.42027 0 Loop time of 0.087863 on 1 procs for 13 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.418682394 -330.420267147 -330.420267147 Force two-norm initial, final = 0.541322 0.0661269 Force max component initial, final = 0.488182 0.0324184 Final line search alpha, max atom move = 1.73401e-06 5.6214e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060012 | 0.060012 | 0.060012 | 0.0 | 68.30 Neigh | 0.0077245 | 0.0077245 | 0.0077245 | 0.0 | 8.79 Comm | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.03 Other | | 0.01879 | | | 21.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 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 : 38752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38752 -330.35375 -330.35375 219.09987 90.218483 -5.9274158 573.00854 -330.35375 0 38766 -330.35623 -330.35623 71.732291 108.99975 41.897697 64.29943 -330.35623 0 Loop time of 0.044934 on 1 procs for 14 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.353749224 -330.356228382 -330.356228382 Force two-norm initial, final = 0.739862 0.172208 Force max component initial, final = 0.710472 0.13519 Final line search alpha, max atom move = 2.42973e-07 3.28474e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020277 | 0.020277 | 0.020277 | 0.0 | 45.13 Neigh | 0.021669 | 0.021669 | 0.021669 | 0.0 | 48.22 Comm | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.06 Other | | 0.001894 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 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 : 38766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38766 -330.27407 -330.27407 287.15204 103.17683 30.523119 727.75616 -330.27407 0 38785 -330.27998 -330.27998 33.257277 37.10255 38.306837 24.362443 -330.27998 0 Loop time of 0.0902431 on 1 procs for 19 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.274069062 -330.279975281 -330.279975281 Force two-norm initial, final = 0.95364 0.0891007 Force max component initial, final = 0.902483 0.0475203 Final line search alpha, max atom move = 1.15817e-06 5.50366e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059737 | 0.059737 | 0.059737 | 0.0 | 66.20 Neigh | 0.025841 | 0.025841 | 0.025841 | 0.0 | 28.63 Comm | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.04 Other | | 0.003056 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38785 -330.19097 -330.19097 252.19861 -33.283133 44.260985 745.61799 -330.19097 0 38800 -330.19636 -330.19636 65.649583 6.4435854 -18.760629 209.26579 -330.19636 0 38813 -330.19769 -330.19769 45.389688 69.3728 22.789654 44.006611 -330.19769 0 Loop time of 0.11434 on 1 procs for 28 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.190969821 -330.197688169 -330.197688169 Force two-norm initial, final = 0.96104 0.132152 Force max component initial, final = 0.924888 0.0860969 Final line search alpha, max atom move = 4.13801e-07 3.5627e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082169 | 0.082169 | 0.082169 | 0.0 | 71.86 Neigh | 0.025932 | 0.025932 | 0.025932 | 0.0 | 22.68 Comm | 0.0019157 | 0.0019157 | 0.0019157 | 0.0 | 1.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.03 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Other | | 0.004244 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 25 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 : 38813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38813 -330.10666 -330.10666 269.7472 -32.153421 43.512109 797.88292 -330.10666 0 38892 -330.11667 -330.11667 12.828124 15.812753 -23.811448 46.483068 -330.11667 0 Loop time of 0.248871 on 1 procs for 79 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.106662474 -330.11666642 -330.11666642 Force two-norm initial, final = 1.04108 0.0705842 Force max component initial, final = 0.98995 0.0576639 Final line search alpha, max atom move = 1.32308e-06 7.62939e-08 Iterations, force evaluations = 79 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15305 | 0.15305 | 0.15305 | 0.0 | 61.50 Neigh | 0.081663 | 0.081663 | 0.081663 | 0.0 | 32.81 Comm | 0.0050251 | 0.0050251 | 0.0050251 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.06 Other | | 0.008981 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 77 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 : 38892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38892 -330.03349 -330.03349 243.44849 -62.090435 9.9521271 782.48377 -330.03349 0 38900 -330.03733 -330.03733 -35.783553 -54.815233 -46.917678 -5.6177464 -330.03733 0 38929 -330.03866 -330.03866 24.3041 16.359638 29.69242 26.860243 -330.03866 0 Loop time of 0.120314 on 1 procs for 37 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.033488504 -330.038659787 -330.038659787 Force two-norm initial, final = 1.00577 0.0617153 Force max component initial, final = 0.971151 0.0368647 Final line search alpha, max atom move = 1.59081e-06 5.86445e-08 Iterations, force evaluations = 37 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086828 | 0.086828 | 0.086828 | 0.0 | 72.17 Neigh | 0.014417 | 0.014417 | 0.014417 | 0.0 | 11.98 Comm | 0.01465 | 0.01465 | 0.01465 | 0.0 | 12.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.05 Other | | 0.004346 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 39 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 : 38929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38929 -330.06158 -330.06158 -53.390312 -4.3159007 46.446548 -202.30158 -330.06158 0 38977 -330.06263 -330.06263 10.732921 5.6255097 16.576904 9.9963485 -330.06263 0 Loop time of 0.188066 on 1 procs for 48 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.061583926 -330.062632282 -330.062632282 Force two-norm initial, final = 0.272076 0.0367691 Force max component initial, final = 0.251153 0.0205768 Final line search alpha, max atom move = 4.78121e-06 9.8382e-08 Iterations, force evaluations = 48 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10342 | 0.10342 | 0.10342 | 0.0 | 54.99 Neigh | 0.061903 | 0.061903 | 0.061903 | 0.0 | 32.92 Comm | 0.015753 | 0.015753 | 0.015753 | 0.0 | 8.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.04 Other | | 0.006912 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 38977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38977 -329.99059 -329.99059 234.74852 -36.182082 54.846032 685.5816 -329.99059 0 39000 -329.99453 -329.99453 -38.27225 -127.30596 -6.7016242 19.190832 -329.99453 0 39036 -329.99532 -329.99532 0.12467971 -0.50349559 21.517836 -20.640301 -329.99532 0 Loop time of 0.141337 on 1 procs for 59 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.990593861 -329.995317548 -329.995317548 Force two-norm initial, final = 0.881877 0.0427454 Force max component initial, final = 0.851061 0.0267209 Final line search alpha, max atom move = 6.06547e-06 1.62075e-07 Iterations, force evaluations = 59 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068264 | 0.068264 | 0.068264 | 0.0 | 48.30 Neigh | 0.037785 | 0.037785 | 0.037785 | 0.0 | 26.73 Comm | 0.0038493 | 0.0038493 | 0.0038493 | 0.0 | 2.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.06 Other | | 0.03133 | | | 22.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 54 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 : 39036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39036 -329.93542 -329.93542 210.32971 -19.931299 62.467825 588.45261 -329.93542 0 39100 -329.94018 -329.94018 -8.1185526 -15.962078 -14.913287 6.5197074 -329.94018 0 39102 -329.94018 -329.94018 23.121403 24.544073 24.537031 20.283104 -329.94018 0 Loop time of 0.124858 on 1 procs for 66 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.935420652 -329.940184772 -329.940184772 Force two-norm initial, final = 0.760501 0.0598936 Force max component initial, final = 0.730718 0.0304898 Final line search alpha, max atom move = 1.91981e-06 5.85346e-08 Iterations, force evaluations = 66 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076561 | 0.076561 | 0.076561 | 0.0 | 61.32 Neigh | 0.03512 | 0.03512 | 0.03512 | 0.0 | 28.13 Comm | 0.0047405 | 0.0047405 | 0.0047405 | 0.0 | 3.80 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.08 Other | | 0.008319 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39102 -329.8938 -329.8938 201.11299 7.4282448 64.246792 531.66394 -329.8938 0 39126 -329.89619 -329.89619 9.805558 42.737434 -21.360105 8.0393453 -329.89619 0 Loop time of 0.0532181 on 1 procs for 24 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.893804839 -329.896188961 -329.896188961 Force two-norm initial, final = 0.688963 0.0691386 Force max component initial, final = 0.66038 0.0531051 Final line search alpha, max atom move = 1.43248e-06 7.60718e-08 Iterations, force evaluations = 24 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035378 | 0.035378 | 0.035378 | 0.0 | 66.48 Neigh | 0.012307 | 0.012307 | 0.012307 | 0.0 | 23.13 Comm | 0.0019109 | 0.0019109 | 0.0019109 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.06 Other | | 0.00359 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39126 -329.86155 -329.86155 151.872 24.843998 13.511167 417.26083 -329.86155 0 39186 -329.8648 -329.8648 15.134033 24.341104 14.107581 6.9534149 -329.8648 0 Loop time of 0.101586 on 1 procs for 60 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.861546886 -329.86479552 -329.86479552 Force two-norm initial, final = 0.534263 0.0397704 Force max component initial, final = 0.518416 0.0302491 Final line search alpha, max atom move = 3.48299e-06 1.05357e-07 Iterations, force evaluations = 60 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064137 | 0.064137 | 0.064137 | 0.0 | 63.14 Neigh | 0.027026 | 0.027026 | 0.027026 | 0.0 | 26.60 Comm | 0.0037627 | 0.0037627 | 0.0037627 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.08 Other | | 0.006582 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 58 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 : 39186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39186 -329.84179 -329.84179 119.41711 14.137566 41.570819 302.54293 -329.84179 0 39200 -329.84246 -329.84246 -15.625021 -25.08232 -18.410493 -3.3822488 -329.84246 0 39203 -329.84246 -329.84246 16.837524 36.253628 22.164133 -7.9051895 -329.84246 0 Loop time of 0.092901 on 1 procs for 17 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.841790029 -329.842463587 -329.842463587 Force two-norm initial, final = 0.39054 0.0593633 Force max component initial, final = 0.375964 0.0450611 Final line search alpha, max atom move = 2.77575e-06 1.25078e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061751 | 0.061751 | 0.061751 | 0.0 | 66.47 Neigh | 0.025846 | 0.025846 | 0.025846 | 0.0 | 27.82 Comm | 0.001956 | 0.001956 | 0.001956 | 0.0 | 2.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.04 Other | | 0.003283 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 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 : 39203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39203 -329.82896 -329.82896 84.118066 34.975286 39.754457 177.62446 -329.82896 0 39213 -329.82934 -329.82934 27.793884 13.72667 13.832104 55.822877 -329.82934 0 Loop time of 0.071362 on 1 procs for 10 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.82895805 -329.829335408 -329.829335408 Force two-norm initial, final = 0.242255 0.0825006 Force max component initial, final = 0.22076 0.0693806 Final line search alpha, max atom move = 9.38803e-07 6.51348e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059692 | 0.059692 | 0.059692 | 0.0 | 83.65 Neigh | 0.0072312 | 0.0072312 | 0.0072312 | 0.0 | 10.13 Comm | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.06 Other | | 0.003008 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 39213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39213 -329.82482 -329.82482 52.811657 17.235277 19.39076 121.80893 -329.82482 0 39214 -329.82482 -329.82482 52.811657 17.235277 19.39076 121.80893 -329.82482 0 Loop time of 0.030925 on 1 procs for 1 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.824823122 -329.824823122 -329.824823122 Force two-norm initial, final = 0.160241 0.160241 Force max component initial, final = 0.151403 0.151403 Final line search alpha, max atom move = 2.51957e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028242 | 0.028242 | 0.028242 | 0.0 | 91.32 Neigh | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 3.52 Comm | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.04 Other | | 0.001138 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 39214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39214 -329.82881 -329.82881 33.395406 22.606461 11.917415 65.662343 -329.82881 0 39215 -329.82881 -329.82881 33.395406 22.606461 11.917415 65.662343 -329.82881 0 Loop time of 0.0315301 on 1 procs for 1 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.828809533 -329.828809533 -329.828809533 Force two-norm initial, final = 0.0949331 0.0949331 Force max component initial, final = 0.0816152 0.0816152 Final line search alpha, max atom move = 9.34801e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028514 | 0.028514 | 0.028514 | 0.0 | 90.43 Neigh | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 3.60 Comm | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.001348 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39215 -329.84115 -329.84115 -27.127528 31.521152 -7.7858561 -105.11788 -329.84115 0 39224 -329.84137 -329.84137 15.772031 1.7329638 17.056016 28.527112 -329.84137 0 Loop time of 0.0708311 on 1 procs for 9 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.841151788 -329.841369605 -329.841369605 Force two-norm initial, final = 0.149552 0.0472099 Force max component initial, final = 0.130657 0.0354592 Final line search alpha, max atom move = 2.7602e-06 9.78745e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048074 | 0.048074 | 0.048074 | 0.0 | 67.87 Neigh | 0.0066643 | 0.0066643 | 0.0066643 | 0.0 | 9.41 Comm | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.05 Other | | 0.01483 | | | 20.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39224 -329.86216 -329.86216 -79.674297 17.706528 -12.449356 -244.28006 -329.86216 0 39234 -329.86263 -329.86263 29.372234 33.124549 22.170872 32.82128 -329.86263 0 Loop time of 0.0624969 on 1 procs for 10 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.862163461 -329.862631002 -329.862631002 Force two-norm initial, final = 0.315172 0.071901 Force max component initial, final = 0.30361 0.0411622 Final line search alpha, max atom move = 1.15878e-06 4.76979e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037469 | 0.037469 | 0.037469 | 0.0 | 59.95 Neigh | 0.021901 | 0.021901 | 0.021901 | 0.0 | 35.04 Comm | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.04 Other | | 0.002019 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 39234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39234 -329.8918 -329.8918 -96.87558 53.607177 -14.576148 -329.65777 -329.8918 0 39268 -329.89374 -329.89374 18.844575 34.740978 -5.9651116 27.757857 -329.89374 0 Loop time of 0.115566 on 1 procs for 34 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.891798805 -329.893735111 -329.893735111 Force two-norm initial, final = 0.436194 0.0604519 Force max component initial, final = 0.409669 0.0431624 Final line search alpha, max atom move = 1.83737e-06 7.93053e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082423 | 0.082423 | 0.082423 | 0.0 | 71.32 Neigh | 0.025779 | 0.025779 | 0.025779 | 0.0 | 22.31 Comm | 0.0023727 | 0.0023727 | 0.0023727 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.06 Other | | 0.004919 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39268 -329.93282 -329.93282 -141.48861 51.315963 -48.663418 -427.11838 -329.93282 0 39294 -329.93495 -329.93495 24.537825 19.366793 22.129728 32.116955 -329.93495 0 Loop time of 0.107151 on 1 procs for 26 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.932816194 -329.934954533 -329.934954533 Force two-norm initial, final = 0.559368 0.0621601 Force max component initial, final = 0.530685 0.0399085 Final line search alpha, max atom move = 1.91172e-06 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077025 | 0.077025 | 0.077025 | 0.0 | 71.88 Neigh | 0.02537 | 0.02537 | 0.02537 | 0.0 | 23.68 Comm | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.04 Other | | 0.003073 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39294 -329.98374 -329.98374 -166.70223 26.995445 -23.113492 -503.98865 -329.98374 0 39300 -329.9859 -329.9859 238.01856 261.41069 400.26755 52.377433 -329.9859 0 39304 -329.98599 -329.98599 50.396533 50.059897 47.10502 54.024683 -329.98599 0 Loop time of 0.0588949 on 1 procs for 10 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.983742999 -329.985986429 -329.985986429 Force two-norm initial, final = 0.654371 0.130996 Force max component initial, final = 0.626045 0.0671183 Final line search alpha, max atom move = 3.75756e-07 2.52201e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051655 | 0.051655 | 0.051655 | 0.0 | 87.71 Neigh | 0.0044985 | 0.0044985 | 0.0044985 | 0.0 | 7.64 Comm | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 1.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.03 Other | | 0.00179 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 39304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39304 -330.04188 -330.04188 -156.56479 57.145023 3.098042 -529.93743 -330.04188 0 39351 -330.05077 -330.05077 74.021957 53.239245 54.198462 114.62816 -330.05077 0 Loop time of 0.167519 on 1 procs for 47 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.041878676 -330.050772915 -330.050772915 Force two-norm initial, final = 0.705423 0.172985 Force max component initial, final = 0.658098 0.142366 Final line search alpha, max atom move = 1.97958e-07 2.81824e-08 Iterations, force evaluations = 47 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11393 | 0.11393 | 0.11393 | 0.0 | 68.01 Neigh | 0.044886 | 0.044886 | 0.044886 | 0.0 | 26.79 Comm | 0.0030422 | 0.0030422 | 0.0030422 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.04 Other | | 0.005601 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 45 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 : 39351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39351 -330.11777 -330.11777 -138.40743 96.219135 16.574915 -528.01633 -330.11777 0 39392 -330.12293 -330.12293 52.148499 36.368558 66.544262 53.532675 -330.12293 0 Loop time of 0.176034 on 1 procs for 41 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.117765107 -330.122929094 -330.122929094 Force two-norm initial, final = 0.698294 0.124204 Force max component initial, final = 0.655469 0.0825864 Final line search alpha, max atom move = 5.72107e-07 4.72483e-08 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12859 | 0.12859 | 0.12859 | 0.0 | 73.05 Neigh | 0.038144 | 0.038144 | 0.038144 | 0.0 | 21.67 Comm | 0.0032721 | 0.0032721 | 0.0032721 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Other | | 0.005955 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39392 -330.19398 -330.19398 -153.34621 102.49495 37.224386 -599.75797 -330.19398 0 39400 -330.19725 -330.19725 -106.46062 -7.5355461 -69.386753 -242.45956 -330.19725 0 39439 -330.20021 -330.20021 22.044042 40.111967 -18.55104 44.571199 -330.20021 0 Loop time of 0.17158 on 1 procs for 47 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.193979099 -330.200209688 -330.200209688 Force two-norm initial, final = 0.783367 0.0828062 Force max component initial, final = 0.744318 0.0553301 Final line search alpha, max atom move = 1.39729e-06 7.73121e-08 Iterations, force evaluations = 47 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093582 | 0.093582 | 0.093582 | 0.0 | 54.54 Neigh | 0.037228 | 0.037228 | 0.037228 | 0.0 | 21.70 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 11.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.04 Other | | 0.02173 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 46 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 : 39439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39439 -330.27024 -330.27024 -181.05182 89.088905 -37.058264 -595.18609 -330.27024 0 39462 -330.27546 -330.27546 41.248063 64.783682 25.692807 33.2677 -330.27546 0 Loop time of 0.123003 on 1 procs for 23 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.270236827 -330.275457701 -330.275457701 Force two-norm initial, final = 0.78032 0.11013 Force max component initial, final = 0.738457 0.0803365 Final line search alpha, max atom move = 6.85221e-07 5.50483e-08 Iterations, force evaluations = 23 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054979 | 0.054979 | 0.054979 | 0.0 | 44.70 Neigh | 0.046038 | 0.046038 | 0.046038 | 0.0 | 37.43 Comm | 0.0020957 | 0.0020957 | 0.0020957 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.04 Other | | 0.01984 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39462 -330.339 -330.339 -160.41897 59.831461 20.536297 -561.62466 -330.339 0 39500 -330.34605 -330.34605 59.758218 67.895946 46.154429 65.224278 -330.34605 0 Loop time of 0.143824 on 1 procs for 38 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.339002631 -330.346047215 -330.346047215 Force two-norm initial, final = 0.734102 0.168866 Force max component initial, final = 0.696621 0.0841707 Final line search alpha, max atom move = 3.18472e-07 2.6806e-08 Iterations, force evaluations = 38 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092962 | 0.092962 | 0.092962 | 0.0 | 64.64 Neigh | 0.030279 | 0.030279 | 0.030279 | 0.0 | 21.05 Comm | 0.015422 | 0.015422 | 0.015422 | 0.0 | 10.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.05 Other | | 0.005095 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39500 -330.40355 -330.40355 -142.65511 -3.5306545 63.285158 -487.71984 -330.40355 0 39541 -330.40798 -330.40798 77.945648 62.824154 59.051214 111.96157 -330.40798 0 Loop time of 0.127349 on 1 procs for 41 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.403554971 -330.407975086 -330.407975086 Force two-norm initial, final = 0.634869 0.197215 Force max component initial, final = 0.604772 0.138869 Final line search alpha, max atom move = 2.74698e-07 3.8147e-08 Iterations, force evaluations = 41 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077249 | 0.077249 | 0.077249 | 0.0 | 60.66 Neigh | 0.026383 | 0.026383 | 0.026383 | 0.0 | 20.72 Comm | 0.0026901 | 0.0026901 | 0.0026901 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Other | | 0.02097 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39541 -330.44671 -330.44671 -85.029284 -60.429228 100.35721 -295.01583 -330.44671 0 39563 -330.45052 -330.45052 33.778871 37.4013 81.773113 -17.837799 -330.45052 0 Loop time of 0.112224 on 1 procs for 22 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.446711312 -330.450523942 -330.450523942 Force two-norm initial, final = 0.443957 0.121434 Force max component initial, final = 0.365732 0.101353 Final line search alpha, max atom move = 7.52755e-07 7.62939e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093899 | 0.093899 | 0.093899 | 0.0 | 83.67 Neigh | 0.012021 | 0.012021 | 0.012021 | 0.0 | 10.71 Comm | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.05 Other | | 0.004225 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39563 -330.47058 -330.47058 -72.411554 -113.02895 160.26749 -264.4732 -330.47058 0 39591 -330.47222 -330.47222 81.927605 117.5214 48.731325 79.530088 -330.47222 0 Loop time of 0.105836 on 1 procs for 28 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.470579567 -330.472220624 -330.472220624 Force two-norm initial, final = 0.420538 0.198181 Force max component initial, final = 0.327819 0.145665 Final line search alpha, max atom move = 2.61882e-07 3.8147e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089183 | 0.089183 | 0.089183 | 0.0 | 84.27 Neigh | 0.010251 | 0.010251 | 0.010251 | 0.0 | 9.69 Comm | 0.0020003 | 0.0020003 | 0.0020003 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.05 Other | | 0.00435 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39591 -330.47151 -330.47151 46.446985 -44.430236 168.21534 15.555853 -330.47151 0 39596 -330.47156 -330.47156 11.354486 3.4662654 38.538313 -7.9411211 -330.47156 0 Loop time of 0.0514441 on 1 procs for 5 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.47151391 -330.471562019 -330.471562019 Force two-norm initial, final = 0.224713 0.0768057 Force max component initial, final = 0.208468 0.0477552 Final line search alpha, max atom move = 1.65295e-06 7.89369e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047724 | 0.047724 | 0.047724 | 0.0 | 92.77 Neigh | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 2.11 Comm | 0.000664 | 0.000664 | 0.000664 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.001952 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 39596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39596 -330.45056 -330.45056 46.391285 -152.61545 179.65196 112.13734 -330.45056 0 39600 -330.45066 -330.45066 -95.375114 -216.55613 -58.491178 -11.078035 -330.45066 0 39616 -330.45159 -330.45159 29.39226 29.452489 27.83934 30.884951 -330.45159 0 Loop time of 0.0854712 on 1 procs for 20 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.450562238 -330.451594246 -330.451594246 Force two-norm initial, final = 0.339423 0.0713796 Force max component initial, final = 0.222649 0.0382749 Final line search alpha, max atom move = 1.33189e-06 5.09778e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047518 | 0.047518 | 0.047518 | 0.0 | 55.60 Neigh | 0.020971 | 0.020971 | 0.020971 | 0.0 | 24.54 Comm | 0.013613 | 0.013613 | 0.013613 | 0.0 | 15.93 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.003319 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39616 -330.41557 -330.41557 121.37496 -107.43276 172.28427 299.27338 -330.41557 0 39625 -330.41653 -330.41653 38.453669 45.905939 82.311756 -12.856688 -330.41653 0 Loop time of 0.058074 on 1 procs for 9 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.415567891 -330.416525204 -330.416525204 Force two-norm initial, final = 0.465059 0.125754 Force max component initial, final = 0.370908 0.102015 Final line search alpha, max atom move = 7.28894e-07 7.43583e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034594 | 0.034594 | 0.034594 | 0.0 | 59.57 Neigh | 0.020837 | 0.020837 | 0.020837 | 0.0 | 35.88 Comm | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.00176 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 39625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39625 -330.37162 -330.37162 174.9333 -59.745171 219.06494 365.48012 -330.37162 0 39639 -330.37345 -330.37345 54.641869 66.09205 63.152844 34.680712 -330.37345 0 Loop time of 0.0814009 on 1 procs for 14 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.371620894 -330.373448556 -330.373448556 Force two-norm initial, final = 0.551423 0.12778 Force max component initial, final = 0.453003 0.08195 Final line search alpha, max atom move = 4.01273e-07 3.28843e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055872 | 0.055872 | 0.055872 | 0.0 | 68.64 Neigh | 0.021033 | 0.021033 | 0.021033 | 0.0 | 25.84 Comm | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.04 Other | | 0.003001 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 16 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 : 39639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39639 -330.3257 -330.3257 216.9193 -10.536431 185.60877 475.68557 -330.3257 0 39678 -330.32854 -330.32854 73.920964 49.898881 128.3714 43.492614 -330.32854 0 Loop time of 0.162448 on 1 procs for 39 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.325701031 -330.328536157 -330.328536157 Force two-norm initial, final = 0.658174 0.184057 Force max component initial, final = 0.589678 0.159167 Final line search alpha, max atom move = 0.0157068 0.0025 Iterations, force evaluations = 39 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12343 | 0.12343 | 0.12343 | 0.0 | 75.98 Neigh | 0.030211 | 0.030211 | 0.030211 | 0.0 | 18.60 Comm | 0.0027518 | 0.0027518 | 0.0027518 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.05 Other | | 0.005983 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 29 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 : 39678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39678 -330.28392 -330.28392 236.71931 -10.791068 230.34719 490.6018 -330.28392 0 39692 -330.286 -330.286 93.071183 69.682436 95.973707 113.55741 -330.286 0 Loop time of 0.079931 on 1 procs for 14 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.283921321 -330.285998271 -330.285998271 Force two-norm initial, final = 0.68735 0.211331 Force max component initial, final = 0.60827 0.140777 Final line search alpha, max atom move = 2.10774e-07 2.96721e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057184 | 0.057184 | 0.057184 | 0.0 | 71.54 Neigh | 0.0056777 | 0.0056777 | 0.0056777 | 0.0 | 7.10 Comm | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.04 Other | | 0.01586 | | | 19.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39692 -330.24645 -330.24645 241.4023 12.261003 179.64119 532.30471 -330.24645 0 39700 -330.24846 -330.24846 32.727447 50.721489 31.372914 16.087939 -330.24846 0 39707 -330.24911 -330.24911 34.912219 -9.7728309 90.551129 23.95836 -330.24911 0 Loop time of 0.08708 on 1 procs for 15 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.246451015 -330.249105035 -330.249105035 Force two-norm initial, final = 0.719516 0.140794 Force max component initial, final = 0.660081 0.11232 Final line search alpha, max atom move = 3.39627e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056772 | 0.056772 | 0.056772 | 0.0 | 65.20 Neigh | 0.025714 | 0.025714 | 0.025714 | 0.0 | 29.53 Comm | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 1.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Other | | 0.002923 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 18 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 : 39707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39707 -330.21767 -330.21767 157.0286 -60.381922 154.87861 376.58912 -330.21767 0 39723 -330.2206 -330.2206 21.356515 19.921623 0.0049766565 44.142946 -330.2206 0 Loop time of 0.073808 on 1 procs for 16 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.21767077 -330.220596847 -330.220596847 Force two-norm initial, final = 0.539181 0.0909742 Force max component initial, final = 0.467091 0.0547494 Final line search alpha, max atom move = 1.30014e-06 7.1182e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062375 | 0.062375 | 0.062375 | 0.0 | 84.51 Neigh | 0.0074904 | 0.0074904 | 0.0074904 | 0.0 | 10.15 Comm | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.06 Other | | 0.002602 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 17 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 : 39723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39723 -330.20012 -330.20012 107.84431 -13.530066 41.697825 295.36518 -330.20012 0 39738 -330.20089 -330.20089 73.490884 38.649448 125.03717 56.786034 -330.20089 0 Loop time of 0.0776789 on 1 procs for 15 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.200121216 -330.200894933 -330.200894933 Force two-norm initial, final = 0.378731 0.186811 Force max component initial, final = 0.366412 0.155139 Final line search alpha, max atom move = 2.45888e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050286 | 0.050286 | 0.050286 | 0.0 | 64.74 Neigh | 0.0078626 | 0.0078626 | 0.0078626 | 0.0 | 10.12 Comm | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.05 Other | | 0.01819 | | | 23.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 20 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 : 39738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39738 -330.19055 -330.19055 127.51625 23.448159 149.06675 210.03383 -330.19055 0 39776 -330.19214 -330.19214 13.97668 11.226544 16.232549 14.470947 -330.19214 0 Loop time of 0.182058 on 1 procs for 38 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.190553133 -330.192137723 -330.192137723 Force two-norm initial, final = 0.332885 0.0374746 Force max component initial, final = 0.260565 0.0201393 Final line search alpha, max atom move = 4.68107e-06 9.42734e-08 Iterations, force evaluations = 38 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13301 | 0.13301 | 0.13301 | 0.0 | 73.06 Neigh | 0.038923 | 0.038923 | 0.038923 | 0.0 | 21.38 Comm | 0.00317 | 0.00317 | 0.00317 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.04 Other | | 0.006877 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39776 -330.19298 -330.19298 33.346672 20.792162 21.710628 57.537226 -330.19298 0 39800 -330.19298 -330.19298 19.543034 8.7651052 9.5663014 40.297696 -330.19298 0 39813 -330.19298 -330.19298 19.420306 8.6625139 9.4621302 40.136274 -330.19298 0 Loop time of 0.318615 on 1 procs for 37 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.192978176 -330.192978842 -330.192978842 Force two-norm initial, final = 0.0836636 0.0569669 Force max component initial, final = 0.0713891 0.0497992 Final line search alpha, max atom move = 3.06406e-06 1.52588e-07 Iterations, force evaluations = 37 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22531 | 0.22531 | 0.22531 | 0.0 | 70.72 Neigh | 0.073955 | 0.073955 | 0.073955 | 0.0 | 23.21 Comm | 0.0063224 | 0.0063224 | 0.0063224 | 0.0 | 1.98 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.05 Other | | 0.01286 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 74 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39813 -330.20435 -330.20435 5.7101562 40.69265 -2.139134 -21.423047 -330.20435 0 39821 -330.20446 -330.20446 12.836489 21.050526 -6.0817475 23.540689 -330.20446 0 Loop time of 0.031384 on 1 procs for 8 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.204351952 -330.204461013 -330.204461013 Force two-norm initial, final = 0.066945 0.0481095 Force max component initial, final = 0.0504899 0.0292091 Final line search alpha, max atom move = 2.61506e-06 7.63834e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0234 | 0.0234 | 0.0234 | 0.0 | 74.56 Neigh | 0.0044434 | 0.0044434 | 0.0044434 | 0.0 | 14.16 Comm | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002471 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39821 -330.22542 -330.22542 -34.807634 69.065861 -34.439259 -139.0495 -330.22542 0 39832 -330.22565 -330.22565 1.8147489 9.7666856 -8.2232092 3.9007704 -330.22565 0 Loop time of 0.0352781 on 1 procs for 11 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.225420589 -330.225647422 -330.225647422 Force two-norm initial, final = 0.204085 0.0294984 Force max component initial, final = 0.172525 0.0121165 Final line search alpha, max atom move = 1.25934e-05 1.52588e-07 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027166 | 0.027166 | 0.027166 | 0.0 | 77.01 Neigh | 0.0039084 | 0.0039084 | 0.0039084 | 0.0 | 11.08 Comm | 0.001178 | 0.001178 | 0.001178 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002996 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39832 -330.2545 -330.2545 -78.496139 64.894332 -52.823353 -247.5594 -330.2545 0 39843 -330.25506 -330.25506 44.022234 -1.7003278 50.568961 83.198069 -330.25506 0 Loop time of 0.037066 on 1 procs for 11 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.254498064 -330.255057155 -330.255057155 Force two-norm initial, final = 0.335612 0.125511 Force max component initial, final = 0.307143 0.103234 Final line search alpha, max atom move = 5.98261e-07 6.1761e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027081 | 0.027081 | 0.027081 | 0.0 | 73.06 Neigh | 0.0057497 | 0.0057497 | 0.0057497 | 0.0 | 15.51 Comm | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002952 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 39843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39843 -330.28978 -330.28978 -64.373654 53.308461 -10.648816 -235.78061 -330.28978 0 39850 -330.291 -330.291 7.6779431 -16.028069 -18.788093 57.849991 -330.291 0 Loop time of 0.029109 on 1 procs for 7 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.289779473 -330.291003271 -330.291003271 Force two-norm initial, final = 0.325999 0.0938086 Force max component initial, final = 0.29249 0.0717744 Final line search alpha, max atom move = 8.13569e-07 5.83934e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020353 | 0.020353 | 0.020353 | 0.0 | 69.92 Neigh | 0.0055902 | 0.0055902 | 0.0055902 | 0.0 | 19.20 Comm | 0.00109 | 0.00109 | 0.00109 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.00205 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 39850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39850 -330.32993 -330.32993 -121.67088 36.590323 -97.642921 -303.96003 -330.32993 0 39872 -330.3324 -330.3324 10.608164 36.90152 4.2106174 -9.287646 -330.3324 0 Loop time of 0.0552082 on 1 procs for 22 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.329926053 -330.332402581 -330.332402581 Force two-norm initial, final = 0.422661 0.0547584 Force max component initial, final = 0.377034 0.0457638 Final line search alpha, max atom move = 3.4815e-06 1.59326e-07 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037569 | 0.037569 | 0.037569 | 0.0 | 68.05 Neigh | 0.011441 | 0.011441 | 0.011441 | 0.0 | 20.72 Comm | 0.0020978 | 0.0020978 | 0.0020978 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.10 Other | | 0.004044 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39872 -330.37404 -330.37404 -128.20537 94.566774 -93.497915 -385.68498 -330.37404 0 39900 -330.37569 -330.37569 166.64883 186.00244 154.09053 159.85351 -330.37569 0 39906 -330.37584 -330.37584 8.0430061 7.8073408 10.792466 5.529211 -330.37584 0 Loop time of 0.077683 on 1 procs for 34 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.374044108 -330.375841537 -330.375841537 Force two-norm initial, final = 0.521479 0.0367861 Force max component initial, final = 0.478334 0.0133837 Final line search alpha, max atom move = 5.70052e-06 7.62939e-08 Iterations, force evaluations = 34 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048045 | 0.048045 | 0.048045 | 0.0 | 61.85 Neigh | 0.0212 | 0.0212 | 0.0212 | 0.0 | 27.29 Comm | 0.0030284 | 0.0030284 | 0.0030284 | 0.0 | 3.90 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.07 Other | | 0.005334 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39906 -330.41628 -330.41628 -121.55271 84.119928 -103.11171 -345.66635 -330.41628 0 39920 -330.41735 -330.41735 40.408783 51.394019 32.129768 37.70256 -330.41735 0 Loop time of 0.0496221 on 1 procs for 14 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.416278117 -330.417349116 -330.417349116 Force two-norm initial, final = 0.476782 0.0983301 Force max component initial, final = 0.428638 0.0637091 Final line search alpha, max atom move = 9.25295e-07 5.89496e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040056 | 0.040056 | 0.040056 | 0.0 | 80.72 Neigh | 0.005182 | 0.005182 | 0.005182 | 0.0 | 10.44 Comm | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003083 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 39920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39920 -330.45085 -330.45085 -59.764735 153.44996 -90.481069 -242.2631 -330.45085 0 39933 -330.45227 -330.45227 67.884014 99.313719 59.648706 44.689618 -330.45227 0 Loop time of 0.0843952 on 1 procs for 13 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.450846755 -330.452268574 -330.452268574 Force two-norm initial, final = 0.386633 0.160026 Force max component initial, final = 0.300363 0.123094 Final line search alpha, max atom move = 2.54289e-07 3.13013e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074277 | 0.074277 | 0.074277 | 0.0 | 88.01 Neigh | 0.0058582 | 0.0058582 | 0.0058582 | 0.0 | 6.94 Comm | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.05 Other | | 0.002901 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 39933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39933 -330.47325 -330.47325 10.998082 221.18178 -62.669986 -125.51755 -330.47325 0 39941 -330.47385 -330.47385 31.235006 55.058037 24.050661 14.596321 -330.47385 0 Loop time of 0.056792 on 1 procs for 8 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.473249413 -330.47384874 -330.47384874 Force two-norm initial, final = 0.337195 0.0905558 Force max component initial, final = 0.274191 0.0682355 Final line search alpha, max atom move = 9.43681e-07 6.43926e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049995 | 0.049995 | 0.049995 | 0.0 | 88.03 Neigh | 0.0032837 | 0.0032837 | 0.0032837 | 0.0 | 5.78 Comm | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.05 Other | | 0.002547 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39941 -330.47712 -330.47712 31.282554 186.89511 -84.717464 -8.3299867 -330.47712 0 39945 -330.47713 -330.47713 34.316918 68.201801 5.604637 29.144317 -330.47713 0 Loop time of 0.0346758 on 1 procs for 4 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.477117965 -330.477130123 -330.477130123 Force two-norm initial, final = 0.259214 0.104184 Force max component initial, final = 0.231681 0.0845311 Final line search alpha, max atom move = 9.02555e-07 7.62939e-08 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031947 | 0.031947 | 0.031947 | 0.0 | 92.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.06 Other | | 0.00209 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39945 -330.45917 -330.45917 100.86227 198.26381 -75.352544 179.67554 -330.45917 0 39954 -330.45956 -330.45956 17.325863 57.94752 7.1243297 -13.094262 -330.45956 0 Loop time of 0.0294011 on 1 procs for 9 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.459172051 -330.459555014 -330.459555014 Force two-norm initial, final = 0.353604 0.0812256 Force max component initial, final = 0.245774 0.0718314 Final line search alpha, max atom move = 1.08947e-06 7.82585e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021111 | 0.021111 | 0.021111 | 0.0 | 71.81 Neigh | 0.005038 | 0.005038 | 0.005038 | 0.0 | 17.14 Comm | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002213 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39954 -330.41978 -330.41978 145.74415 165.9839 -42.640336 313.8889 -330.41978 0 39963 -330.42064 -330.42064 26.58202 41.423278 43.286971 -4.96419 -330.42064 0 Loop time of 0.0333321 on 1 procs for 9 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.419778737 -330.420640655 -330.420640655 Force two-norm initial, final = 0.45814 0.0832035 Force max component initial, final = 0.389139 0.0536802 Final line search alpha, max atom move = 1.49808e-06 8.04173e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023118 | 0.023118 | 0.023118 | 0.0 | 69.36 Neigh | 0.0064542 | 0.0064542 | 0.0064542 | 0.0 | 19.36 Comm | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002565 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39963 -330.36099 -330.36099 199.1139 99.589943 19.566111 478.18565 -330.36099 0 39977 -330.36346 -330.36346 25.769274 60.244986 17.5433 -0.48046266 -330.36346 0 Loop time of 0.0460949 on 1 procs for 14 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.36098973 -330.363459021 -330.363459021 Force two-norm initial, final = 0.631393 0.0874363 Force max component initial, final = 0.592898 0.0747185 Final line search alpha, max atom move = 9.63599e-07 7.19986e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029727 | 0.029727 | 0.029727 | 0.0 | 64.49 Neigh | 0.011033 | 0.011033 | 0.011033 | 0.0 | 23.93 Comm | 0.001822 | 0.001822 | 0.001822 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003473 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 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 : 39977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39977 -330.28811 -330.28811 221.46805 49.71415 12.54459 602.14541 -330.28811 0 40000 -330.29311 -330.29311 211.73191 223.50411 162.199 249.49262 -330.29311 0 40008 -330.29322 -330.29322 61.530676 51.341562 48.269184 84.981281 -330.29322 0 Loop time of 0.0742888 on 1 procs for 31 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.28810632 -330.293219307 -330.293219307 Force two-norm initial, final = 0.790232 0.137709 Force max component initial, final = 0.746729 0.105368 Final line search alpha, max atom move = 3.21825e-07 3.391e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048891 | 0.048891 | 0.048891 | 0.0 | 65.81 Neigh | 0.016713 | 0.016713 | 0.016713 | 0.0 | 22.50 Comm | 0.0027893 | 0.0027893 | 0.0027893 | 0.0 | 3.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.08 Other | | 0.005814 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 31 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 : 40008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40008 -330.20989 -330.20989 263.12578 -21.574844 57.412921 753.53926 -330.20989 0 40017 -330.21357 -330.21357 68.756092 98.26686 89.240037 18.761379 -330.21357 0 Loop time of 0.0321341 on 1 procs for 9 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.209891571 -330.213565622 -330.213565622 Force two-norm initial, final = 0.969261 0.185731 Force max component initial, final = 0.934646 0.121948 Final line search alpha, max atom move = 2.88943e-07 3.5236e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022503 | 0.022503 | 0.022503 | 0.0 | 70.03 Neigh | 0.005856 | 0.005856 | 0.005856 | 0.0 | 18.22 Comm | 0.001152 | 0.001152 | 0.001152 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002595 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 11 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 : 40017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40017 -330.12567 -330.12567 277.3982 -7.9097667 109.33502 730.76935 -330.12567 0 40093 -330.13576 -330.13576 31.033389 29.890545 19.79778 43.411841 -330.13576 0 Loop time of 0.183579 on 1 procs for 76 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.125666236 -330.135763497 -330.135763497 Force two-norm initial, final = 0.954311 0.07738 Force max component initial, final = 0.906611 0.0538521 Final line search alpha, max atom move = 1.0229e-06 5.50851e-08 Iterations, force evaluations = 76 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13041 | 0.13041 | 0.13041 | 0.0 | 71.04 Neigh | 0.038775 | 0.038775 | 0.038775 | 0.0 | 21.12 Comm | 0.0052345 | 0.0052345 | 0.0052345 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.06 Other | | 0.009052 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 80 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 : 40093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40093 -330.05511 -330.05511 248.29086 -50.831613 51.193577 744.51061 -330.05511 0 40100 -330.05833 -330.05833 -71.459505 25.788275 -8.5333559 -231.63343 -330.05833 0 40121 -330.05934 -330.05934 -3.7344577 -27.008847 -6.0537148 21.859189 -330.05934 0 Loop time of 0.119561 on 1 procs for 28 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.055109066 -330.059340804 -330.059340804 Force two-norm initial, final = 0.955149 0.0600243 Force max component initial, final = 0.923938 0.0335347 Final line search alpha, max atom move = 2.27507e-06 7.62939e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086795 | 0.086795 | 0.086795 | 0.0 | 72.59 Neigh | 0.025959 | 0.025959 | 0.025959 | 0.0 | 21.71 Comm | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 2.06 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.05 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.04 Other | | 0.00423 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 34 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 : 40121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40121 -330.0854 -330.0854 -88.449689 -48.928122 19.067109 -235.48806 -330.0854 0 40131 -330.08613 -330.08613 24.27934 26.62341 28.341927 17.872684 -330.08613 0 Loop time of 0.0666151 on 1 procs for 10 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.085395819 -330.086130202 -330.086130202 Force two-norm initial, final = 0.314486 0.0664306 Force max component initial, final = 0.292335 0.0351768 Final line search alpha, max atom move = 1.57452e-06 5.53866e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022615 | 0.022615 | 0.022615 | 0.0 | 33.95 Neigh | 0.0044518 | 0.0044518 | 0.0044518 | 0.0 | 6.68 Comm | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.05 Other | | 0.03851 | | | 57.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 40131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40131 -330.01598 -330.01598 234.5123 -19.962567 63.300984 660.1985 -330.01598 0 40200 -330.02013 -330.02013 -153.70056 -202.39792 -153.40637 -105.29738 -330.02013 0 40226 -330.02071 -330.02071 22.963631 33.081133 13.136727 22.673032 -330.02071 0 Loop time of 0.345858 on 1 procs for 95 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.015977388 -330.020710482 -330.020710482 Force two-norm initial, final = 0.849193 0.0562389 Force max component initial, final = 0.819458 0.0410796 Final line search alpha, max atom move = 3.10147e-06 1.27407e-07 Iterations, force evaluations = 95 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21676 | 0.21676 | 0.21676 | 0.0 | 62.67 Neigh | 0.098524 | 0.098524 | 0.098524 | 0.0 | 28.49 Comm | 0.019127 | 0.019127 | 0.019127 | 0.0 | 5.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Other | | 0.0113 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 110 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40226 -329.96127 -329.96127 222.56704 7.9214237 50.829049 608.95066 -329.96127 0 40265 -329.96495 -329.96495 14.639289 22.281723 15.50113 6.1350135 -329.96495 0 Loop time of 0.158541 on 1 procs for 39 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.961268601 -329.96494589 -329.96494589 Force two-norm initial, final = 0.783616 0.0403963 Force max component initial, final = 0.756061 0.0276753 Final line search alpha, max atom move = 7.09677e-06 1.96405e-07 Iterations, force evaluations = 39 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13237 | 0.13237 | 0.13237 | 0.0 | 83.49 Neigh | 0.018149 | 0.018149 | 0.018149 | 0.0 | 11.45 Comm | 0.0027406 | 0.0027406 | 0.0027406 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.05 Other | | 0.005205 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40265 -329.91816 -329.91816 186.66812 1.5697372 54.267333 504.16728 -329.91816 0 40300 -329.92047 -329.92047 11.346175 14.106343 15.712565 4.2196157 -329.92047 0 Loop time of 0.145784 on 1 procs for 35 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.918158563 -329.920465204 -329.920465204 Force two-norm initial, final = 0.647165 0.0359464 Force max component initial, final = 0.626146 0.0195193 Final line search alpha, max atom move = 7.81729e-06 1.52588e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092402 | 0.092402 | 0.092402 | 0.0 | 63.38 Neigh | 0.029607 | 0.029607 | 0.029607 | 0.0 | 20.31 Comm | 0.0026355 | 0.0026355 | 0.0026355 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Other | | 0.02107 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 32 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 : 40300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40300 -329.88535 -329.88535 152.07997 -2.9349158 52.640652 406.53418 -329.88535 0 40327 -329.8867 -329.8867 18.803981 16.378974 19.975356 20.057613 -329.8867 0 Loop time of 0.137633 on 1 procs for 27 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.885346678 -329.886703641 -329.886703641 Force two-norm initial, final = 0.522712 0.0552316 Force max component initial, final = 0.505016 0.0249143 Final line search alpha, max atom move = 3.06225e-06 7.62939e-08 Iterations, force evaluations = 27 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082721 | 0.082721 | 0.082721 | 0.0 | 60.10 Neigh | 0.031377 | 0.031377 | 0.031377 | 0.0 | 22.80 Comm | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.04 Other | | 0.02103 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 28 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 : 40327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40327 -329.8623 -329.8623 127.45392 9.5290352 51.257003 321.57572 -329.8623 0 40348 -329.86357 -329.86357 20.782309 9.6227473 15.708336 37.015845 -329.86357 0 Loop time of 0.0899758 on 1 procs for 21 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.862303727 -329.863567647 -329.863567647 Force two-norm initial, final = 0.414813 0.0698731 Force max component initial, final = 0.39955 0.0459899 Final line search alpha, max atom move = 1.76139e-06 8.10061e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059832 | 0.059832 | 0.059832 | 0.0 | 66.50 Neigh | 0.024822 | 0.024822 | 0.024822 | 0.0 | 27.59 Comm | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.04 Other | | 0.003404 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 26 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 : 40348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40348 -329.84961 -329.84961 91.395275 12.800244 37.034637 224.35094 -329.84961 0 40400 -329.85206 -329.85206 -16.605903 -12.401855 -7.592424 -29.823429 -329.85206 0 40407 -329.85215 -329.85215 21.644745 22.589879 10.27422 32.070138 -329.85215 0 Loop time of 0.208439 on 1 procs for 59 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.849611981 -329.852151358 -329.852151358 Force two-norm initial, final = 0.288562 0.0554024 Force max component initial, final = 0.278794 0.0398519 Final line search alpha, max atom move = 4.27592e-06 1.70404e-07 Iterations, force evaluations = 59 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12689 | 0.12689 | 0.12689 | 0.0 | 60.88 Neigh | 0.056945 | 0.056945 | 0.056945 | 0.0 | 27.32 Comm | 0.0040154 | 0.0040154 | 0.0040154 | 0.0 | 1.93 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.05 Other | | 0.02047 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 40407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40407 -329.84784 -329.84784 46.685081 28.413372 17.293312 94.348559 -329.84784 0 40409 -329.84784 -329.84784 6.4406942 -6.9169468 -15.754419 41.993448 -329.84784 0 Loop time of 0.0551701 on 1 procs for 2 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.847837824 -329.847838922 -329.847838922 Force two-norm initial, final = 0.12876 0.0655992 Force max component initial, final = 0.117256 0.0521898 Final line search alpha, max atom move = 1.46186e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050257 | 0.050257 | 0.050257 | 0.0 | 91.09 Neigh | 0.0022411 | 0.0022411 | 0.0022411 | 0.0 | 4.06 Comm | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.04 Other | | 0.001929 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40409 -329.85244 -329.85244 -15.993333 -2.8310027 -24.470585 -20.678412 -329.85244 0 40416 -329.85252 -329.85252 51.16317 28.187476 88.070314 37.231719 -329.85252 0 Loop time of 0.0546958 on 1 procs for 7 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.852437461 -329.852516905 -329.852516905 Force two-norm initial, final = 0.0463263 0.126363 Force max component initial, final = 0.030413 0.109459 Final line search alpha, max atom move = 5.08836e-07 5.56968e-08 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047954 | 0.047954 | 0.047954 | 0.0 | 87.67 Neigh | 0.0031064 | 0.0031064 | 0.0031064 | 0.0 | 5.68 Comm | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.00261 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 40416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40416 -329.86571 -329.86571 -14.552752 33.277017 65.070822 -142.00609 -329.86571 0 40418 -329.86575 -329.86575 29.571944 26.006998 33.470894 29.237941 -329.86575 0 Loop time of 0.046402 on 1 procs for 2 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.865706223 -329.865746344 -329.865746344 Force two-norm initial, final = 0.207944 0.0885067 Force max component initial, final = 0.17648 0.0415917 Final line search alpha, max atom move = 1.45725e-06 6.06097e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043377 | 0.043377 | 0.043377 | 0.0 | 93.48 Neigh | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 2.04 Comm | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Other | | 0.00147 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40418 -329.88705 -329.88705 -69.744579 37.60315 -0.053644976 -246.78324 -329.88705 0 40435 -329.88853 -329.88853 7.7235142 12.388066 9.3028702 1.4796062 -329.88853 0 Loop time of 0.108078 on 1 procs for 17 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.887046461 -329.888534732 -329.888534732 Force two-norm initial, final = 0.341297 0.0372229 Force max component initial, final = 0.30668 0.015392 Final line search alpha, max atom move = 4.95674e-06 7.62939e-08 Iterations, force evaluations = 17 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092937 | 0.092937 | 0.092937 | 0.0 | 85.99 Neigh | 0.0092893 | 0.0092893 | 0.0092893 | 0.0 | 8.59 Comm | 0.001826 | 0.001826 | 0.001826 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.05 Other | | 0.003973 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 40435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40435 -329.91912 -329.91912 -121.75728 31.126576 -30.638334 -365.76009 -329.91912 0 40459 -329.92098 -329.92098 2.236125 -36.875995 22.314712 21.269659 -329.92098 0 Loop time of 0.098505 on 1 procs for 24 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.919121455 -329.920984043 -329.920984043 Force two-norm initial, final = 0.477581 0.06516 Force max component initial, final = 0.454471 0.0458051 Final line search alpha, max atom move = 1.58348e-06 7.25314e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069965 | 0.069965 | 0.069965 | 0.0 | 71.03 Neigh | 0.022555 | 0.022555 | 0.022555 | 0.0 | 22.90 Comm | 0.00193 | 0.00193 | 0.00193 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.04 Other | | 0.004012 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 40459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40459 -329.96102 -329.96102 -155.25584 -18.267043 -20.014127 -427.48635 -329.96102 0 40470 -329.96272 -329.96272 33.009972 30.662366 31.15455 37.213001 -329.96272 0 Loop time of 0.047709 on 1 procs for 11 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.961016447 -329.962715946 -329.962715946 Force two-norm initial, final = 0.554875 0.0954977 Force max component initial, final = 0.531068 0.0462347 Final line search alpha, max atom move = 8.25073e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03935 | 0.03935 | 0.03935 | 0.0 | 82.48 Neigh | 0.0053875 | 0.0053875 | 0.0053875 | 0.0 | 11.29 Comm | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.06 Other | | 0.001927 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40470 -330.01046 -330.01046 -147.62483 41.19481 -10.473424 -473.59589 -330.01046 0 40486 -330.0157 -330.0157 28.818614 54.605267 17.264085 14.58649 -330.0157 0 Loop time of 0.0790651 on 1 procs for 16 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.010463091 -330.015698768 -330.015698768 Force two-norm initial, final = 0.626451 0.105151 Force max component initial, final = 0.588211 0.0677974 Final line search alpha, max atom move = 7.43758e-07 5.04249e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05395 | 0.05395 | 0.05395 | 0.0 | 68.23 Neigh | 0.0082235 | 0.0082235 | 0.0082235 | 0.0 | 10.40 Comm | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.04 Other | | 0.01547 | | | 19.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40486 -330.07365 -330.07365 -169.95861 73.71943 -21.271343 -562.32393 -330.07365 0 40500 -330.0779 -330.0779 17.876865 305.03228 -344.97836 93.576672 -330.0779 0 40579 -330.08154 -330.08154 40.175841 81.996542 -36.202777 74.733758 -330.08154 0 Loop time of 0.279199 on 1 procs for 93 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.073645689 -330.081539675 -330.081539675 Force two-norm initial, final = 0.734689 0.148599 Force max component initial, final = 0.698214 0.101769 Final line search alpha, max atom move = 5.15928e-07 5.25057e-08 Iterations, force evaluations = 93 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17906 | 0.17906 | 0.17906 | 0.0 | 64.13 Neigh | 0.064815 | 0.064815 | 0.064815 | 0.0 | 23.21 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 7.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.04 Other | | 0.01333 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 40579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40579 -330.1486 -330.1486 -161.05562 135.54563 -70.148242 -548.56424 -330.1486 0 40592 -330.15187 -330.15187 82.386498 81.823432 94.871564 70.464498 -330.15187 0 Loop time of 0.060117 on 1 procs for 13 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.148603171 -330.151865086 -330.151865086 Force two-norm initial, final = 0.738671 0.191144 Force max component initial, final = 0.680912 0.117736 Final line search alpha, max atom move = 2.26141e-07 2.6625e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034044 | 0.034044 | 0.034044 | 0.0 | 56.63 Neigh | 0.023063 | 0.023063 | 0.023063 | 0.0 | 38.36 Comm | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Other | | 0.002005 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 40592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40592 -330.21859 -330.21859 -107.01307 148.62 66.378421 -536.03762 -330.21859 0 40600 -330.22369 -330.22369 -26.371363 -46.399935 -47.41546 14.701305 -330.22369 0 40607 -330.22483 -330.22483 29.75968 23.422086 50.323162 15.533794 -330.22483 0 Loop time of 0.0783131 on 1 procs for 15 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.218590341 -330.224827552 -330.224827552 Force two-norm initial, final = 0.736966 0.108195 Force max component initial, final = 0.665167 0.0624323 Final line search alpha, max atom move = 6.86526e-07 4.28614e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059597 | 0.059597 | 0.059597 | 0.0 | 76.10 Neigh | 0.01468 | 0.01468 | 0.01468 | 0.0 | 18.75 Comm | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 1.61 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.06 Other | | 0.002702 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40607 -330.28847 -330.28847 -155.19811 70.829817 28.8261 -565.25026 -330.28847 0 40630 -330.29616 -330.29616 46.848277 56.09924 28.219691 56.2259 -330.29616 0 Loop time of 0.088048 on 1 procs for 23 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.288469182 -330.296164294 -330.296164294 Force two-norm initial, final = 0.753088 0.128602 Force max component initial, final = 0.701272 0.069772 Final line search alpha, max atom move = 3.70812e-07 2.58723e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048198 | 0.048198 | 0.048198 | 0.0 | 54.74 Neigh | 0.0198 | 0.0198 | 0.0198 | 0.0 | 22.49 Comm | 0.017062 | 0.017062 | 0.017062 | 0.0 | 19.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.05 Other | | 0.002943 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 40630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40630 -330.35477 -330.35477 -140.47068 52.077941 17.719764 -491.20973 -330.35477 0 40641 -330.35729 -330.35729 31.30379 51.349373 40.59189 1.9701068 -330.35729 0 Loop time of 0.0684628 on 1 procs for 11 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.354765266 -330.357287089 -330.357287089 Force two-norm initial, final = 0.639838 0.113219 Force max component initial, final = 0.609244 0.0636658 Final line search alpha, max atom move = 5.99175e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05219 | 0.05219 | 0.05219 | 0.0 | 76.23 Neigh | 0.0092702 | 0.0092702 | 0.0092702 | 0.0 | 13.54 Comm | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.03 Other | | 0.005881 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40641 -330.40166 -330.40166 -134.81956 -12.071219 46.910939 -439.29842 -330.40166 0 40700 -330.41336 -330.41336 51.015416 -304.22275 554.33365 -97.064651 -330.41336 0 40720 -330.41518 -330.41518 43.824668 12.567619 66.166542 52.739843 -330.41518 0 Loop time of 0.253915 on 1 procs for 79 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.401664123 -330.415177871 -330.415177871 Force two-norm initial, final = 0.58163 0.113904 Force max component initial, final = 0.544753 0.0820296 Final line search alpha, max atom move = 8.0838e-07 6.63111e-08 Iterations, force evaluations = 79 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18953 | 0.18953 | 0.18953 | 0.0 | 74.64 Neigh | 0.051158 | 0.051158 | 0.051158 | 0.0 | 20.15 Comm | 0.0046537 | 0.0046537 | 0.0046537 | 0.0 | 1.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.04 Other | | 0.00845 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40720 -330.44619 -330.44619 -88.289653 -92.935318 106.35027 -278.28391 -330.44619 0 40746 -330.4481 -330.4481 17.014179 51.062213 -7.7703517 7.7506755 -330.4481 0 Loop time of 0.114387 on 1 procs for 26 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.446193636 -330.448099255 -330.448099255 Force two-norm initial, final = 0.409422 0.0678965 Force max component initial, final = 0.344999 0.0633008 Final line search alpha, max atom move = 2.41052e-06 1.52588e-07 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062971 | 0.062971 | 0.062971 | 0.0 | 55.05 Neigh | 0.014158 | 0.014158 | 0.014158 | 0.0 | 12.38 Comm | 0.0021608 | 0.0021608 | 0.0021608 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.04 Other | | 0.03505 | | | 30.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 32 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 : 40746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40746 -330.45892 -330.45892 -51.75305 -74.38823 70.512263 -151.38318 -330.45892 0 40756 -330.45914 -330.45914 8.4961756 27.113445 -10.883035 9.2581163 -330.45914 0 Loop time of 0.053879 on 1 procs for 10 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.458921441 -330.45913819 -330.45913819 Force two-norm initial, final = 0.231943 0.0469325 Force max component initial, final = 0.187651 0.0336099 Final line search alpha, max atom move = 3.59624e-06 1.20869e-07 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048331 | 0.048331 | 0.048331 | 0.0 | 89.70 Neigh | 0.0029559 | 0.0029559 | 0.0029559 | 0.0 | 5.49 Comm | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.05 Other | | 0.001797 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40756 -330.44862 -330.44862 10.074612 -105.26393 99.941377 35.546388 -330.44862 0 40764 -330.44877 -330.44877 7.4606324 16.829532 0.73607107 4.816294 -330.44877 0 Loop time of 0.0473289 on 1 procs for 8 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.448623349 -330.448769434 -330.448769434 Force two-norm initial, final = 0.189928 0.0310292 Force max component initial, final = 0.130474 0.0208638 Final line search alpha, max atom move = 8.11479e-06 1.69306e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042451 | 0.042451 | 0.042451 | 0.0 | 89.69 Neigh | 0.0022247 | 0.0022247 | 0.0022247 | 0.0 | 4.70 Comm | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.06 Other | | 0.001903 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 40764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40764 -330.41968 -330.41968 68.883348 -118.16458 128.60237 196.21225 -330.41968 0 40768 -330.41975 -330.41975 47.741941 48.158468 47.409598 47.657757 -330.41975 0 Loop time of 0.0495591 on 1 procs for 4 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.419681827 -330.419754048 -330.419754048 Force two-norm initial, final = 0.333291 0.12403 Force max component initial, final = 0.243205 0.0597078 Final line search alpha, max atom move = 7.4374e-07 4.44071e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044341 | 0.044341 | 0.044341 | 0.0 | 89.47 Neigh | 0.0029452 | 0.0029452 | 0.0029452 | 0.0 | 5.94 Comm | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.03 Other | | 0.001556 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40768 -330.37589 -330.37589 157.52174 -84.278663 179.50664 377.33723 -330.37589 0 40788 -330.37843 -330.37843 59.903346 25.217437 71.554639 82.937963 -330.37843 0 Loop time of 0.088279 on 1 procs for 20 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.375891517 -330.378426126 -330.378426126 Force two-norm initial, final = 0.562262 0.140644 Force max component initial, final = 0.46772 0.102792 Final line search alpha, max atom move = 4.37131e-07 4.49337e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074775 | 0.074775 | 0.074775 | 0.0 | 84.70 Neigh | 0.0087037 | 0.0087037 | 0.0087037 | 0.0 | 9.86 Comm | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.05 Other | | 0.003149 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40788 -330.32831 -330.32831 203.36861 -76.431239 189.54417 496.99291 -330.32831 0 40800 -330.33001 -330.33001 20.333515 -117.95849 311.39018 -132.43114 -330.33001 0 40802 -330.33017 -330.33017 18.737357 25.332362 -14.926606 45.806316 -330.33017 0 Loop time of 0.0818701 on 1 procs for 14 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.32831153 -330.330166527 -330.330166527 Force two-norm initial, final = 0.683241 0.0797396 Force max component initial, final = 0.616107 0.0567772 Final line search alpha, max atom move = 1.94041e-06 1.10171e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041594 | 0.041594 | 0.041594 | 0.0 | 50.80 Neigh | 0.036097 | 0.036097 | 0.036097 | 0.0 | 44.09 Comm | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 1.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.04 Other | | 0.002714 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 40802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40802 -330.27851 -330.27851 181.33975 -49.999903 86.466496 507.55265 -330.27851 0 40847 -330.28227 -330.28227 15.673241 50.348964 -9.6085806 6.2793413 -330.28227 0 Loop time of 0.138725 on 1 procs for 45 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.278514466 -330.282267746 -330.282267746 Force two-norm initial, final = 0.669622 0.0666702 Force max component initial, final = 0.629321 0.0624524 Final line search alpha, max atom move = 2.44327e-06 1.52588e-07 Iterations, force evaluations = 45 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10161 | 0.10161 | 0.10161 | 0.0 | 73.25 Neigh | 0.029338 | 0.029338 | 0.029338 | 0.0 | 21.15 Comm | 0.0027318 | 0.0027318 | 0.0027318 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.05 Other | | 0.004978 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 40847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40847 -330.23575 -330.23575 173.17605 -7.4547568 70.036143 456.94678 -330.23575 0 40873 -330.23767 -330.23767 2.1016138 -49.576376 20.526019 35.355198 -330.23767 0 Loop time of 0.125136 on 1 procs for 26 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.235745785 -330.23766979 -330.23766979 Force two-norm initial, final = 0.59145 0.0851077 Force max component initial, final = 0.566687 0.0614962 Final line search alpha, max atom move = 1.24063e-06 7.62939e-08 Iterations, force evaluations = 26 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08965 | 0.08965 | 0.08965 | 0.0 | 71.64 Neigh | 0.029526 | 0.029526 | 0.029526 | 0.0 | 23.60 Comm | 0.0020933 | 0.0020933 | 0.0020933 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.04 Other | | 0.003821 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 32 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 : 40873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40873 -330.19745 -330.19745 140.98984 -104.01264 80.366378 446.61579 -330.19745 0 40900 -330.1999 -330.1999 -91.128251 -135.84469 -29.288369 -108.2517 -330.1999 0 40919 -330.20013 -330.20013 16.773498 16.967308 23.164757 10.18843 -330.20013 0 Loop time of 0.175191 on 1 procs for 46 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.197453395 -330.200129727 -330.200129727 Force two-norm initial, final = 0.597166 0.0449206 Force max component initial, final = 0.553983 0.0287385 Final line search alpha, max atom move = 5.30952e-06 1.52588e-07 Iterations, force evaluations = 46 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099253 | 0.099253 | 0.099253 | 0.0 | 56.65 Neigh | 0.054258 | 0.054258 | 0.054258 | 0.0 | 30.97 Comm | 0.015961 | 0.015961 | 0.015961 | 0.0 | 9.11 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.04 Other | | 0.005628 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40919 -330.169 -330.169 127.39388 -29.237533 64.375096 347.04406 -330.169 0 40972 -330.17121 -330.17121 6.3252032 0.79433916 9.5212576 8.6600127 -330.17121 0 Loop time of 0.124755 on 1 procs for 53 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.169003811 -330.171211324 -330.171211324 Force two-norm initial, final = 0.455963 0.0232728 Force max component initial, final = 0.430541 0.0118143 Final line search alpha, max atom move = 1.20493e-05 1.42354e-07 Iterations, force evaluations = 53 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072899 | 0.072899 | 0.072899 | 0.0 | 58.43 Neigh | 0.027539 | 0.027539 | 0.027539 | 0.0 | 22.07 Comm | 0.019023 | 0.019023 | 0.019023 | 0.0 | 15.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.05 Other | | 0.005234 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 52 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 : 40972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40972 -330.15082 -330.15082 82.738217 -30.176349 33.756777 244.63422 -330.15082 0 40983 -330.15114 -330.15114 20.195343 3.9751811 17.789899 38.820949 -330.15114 0 Loop time of 0.029969 on 1 procs for 11 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.150817382 -330.151138646 -330.151138646 Force two-norm initial, final = 0.316124 0.0584598 Force max component initial, final = 0.30354 0.0481647 Final line search alpha, max atom move = 2.53107e-06 1.21908e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020759 | 0.020759 | 0.020759 | 0.0 | 69.27 Neigh | 0.0062623 | 0.0062623 | 0.0062623 | 0.0 | 20.90 Comm | 0.001055 | 0.001055 | 0.001055 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.001868 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 16 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 : 40983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40983 -330.14124 -330.14124 65.491813 -8.9815728 30.611211 174.8458 -330.14124 0 40984 -330.14124 -330.14124 65.491813 -8.9815728 30.611211 174.8458 -330.14124 0 Loop time of 0.0158441 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.141236889 -330.141236889 -330.141236889 Force two-norm initial, final = 0.224872 0.224872 Force max component initial, final = 0.216964 0.216964 Final line search alpha, max atom move = 1.75821e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013584 | 0.013584 | 0.013584 | 0.0 | 85.73 Neigh | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 4.64 Comm | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.07 Other | | 0.001084 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40984 -330.14242 -330.14242 80.59759 0.99705579 34.455514 206.3402 -330.14242 0 40986 -330.14242 -330.14242 42.028174 -26.552467 2.858326 149.77866 -330.14242 0 Loop time of 0.0218909 on 1 procs for 2 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.142420902 -330.142423907 -330.142423907 Force two-norm initial, final = 0.264011 0.194811 Force max component initial, final = 0.256045 0.18586 Final line search alpha, max atom move = 2.05246e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017914 | 0.017914 | 0.017914 | 0.0 | 81.83 Neigh | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 6.55 Comm | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.13 Other | | 0.001823 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40986 -330.15467 -330.15467 26.130406 5.7133106 -2.4577861 75.135693 -330.15467 0 40987 -330.15467 -330.15467 26.130406 5.7133106 -2.4577861 75.135693 -330.15467 0 Loop time of 0.0169389 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.15466817 -330.15466817 -330.15466817 Force two-norm initial, final = 0.0986418 0.0986418 Force max component initial, final = 0.0932386 0.0932386 Final line search alpha, max atom move = 8.18266e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014239 | 0.014239 | 0.014239 | 0.0 | 84.06 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 4.23 Comm | 0.00053 | 0.00053 | 0.00053 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.07 Other | | 0.001441 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40987 -330.17668 -330.17668 -22.622713 52.407144 -18.120284 -102.155 -330.17668 0 40997 -330.1769 -330.1769 11.506528 35.130598 -1.4641362 0.85312056 -330.1769 0 Loop time of 0.0270171 on 1 procs for 10 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.176681292 -330.176904506 -330.176904506 Force two-norm initial, final = 0.158222 0.0458266 Force max component initial, final = 0.126768 0.0435916 Final line search alpha, max atom move = 3.5004e-06 1.52588e-07 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021588 | 0.021588 | 0.021588 | 0.0 | 79.91 Neigh | 0.002532 | 0.002532 | 0.002532 | 0.0 | 9.37 Comm | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002019 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 40997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40997 -330.20699 -330.20699 -69.039978 88.147106 -30.172261 -265.09478 -330.20699 0 41000 -330.20709 -330.20709 23.268114 -82.57781 12.491855 139.8903 -330.20709 0 41010 -330.20763 -330.20763 22.978537 19.693857 23.095875 26.14588 -330.20763 0 Loop time of 0.0326381 on 1 procs for 13 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.206992442 -330.20763223 -330.20763223 Force two-norm initial, final = 0.361772 0.0603851 Force max component initial, final = 0.328951 0.0324474 Final line search alpha, max atom move = 2.99069e-06 9.70401e-08 Iterations, force evaluations = 13 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021098 | 0.021098 | 0.021098 | 0.0 | 64.64 Neigh | 0.0081556 | 0.0081556 | 0.0081556 | 0.0 | 24.99 Comm | 0.001193 | 0.001193 | 0.001193 | 0.0 | 3.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002142 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 41010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41010 -330.24434 -330.24434 -85.801376 73.984474 -21.802929 -309.58567 -330.24434 0 41027 -330.24559 -330.24559 25.376456 24.983658 51.010724 0.13498571 -330.24559 0 Loop time of 0.0386331 on 1 procs for 17 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.244342743 -330.245593206 -330.245593206 Force two-norm initial, final = 0.411109 0.0787013 Force max component initial, final = 0.384115 0.0632838 Final line search alpha, max atom move = 1.61695e-06 1.02326e-07 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024769 | 0.024769 | 0.024769 | 0.0 | 64.11 Neigh | 0.010142 | 0.010142 | 0.010142 | 0.0 | 26.25 Comm | 0.001476 | 0.001476 | 0.001476 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.07 Other | | 0.002218 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 26 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 : 41027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41027 -330.28731 -330.28731 -105.56969 77.584443 -11.847959 -382.44557 -330.28731 0 41057 -330.2893 -330.2893 30.749179 31.382679 30.137252 30.727606 -330.2893 0 Loop time of 0.06218 on 1 procs for 30 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.287305623 -330.28930457 -330.28930457 Force two-norm initial, final = 0.500105 0.0811389 Force max component initial, final = 0.474452 0.0389222 Final line search alpha, max atom move = 1.3467e-06 5.24164e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037961 | 0.037961 | 0.037961 | 0.0 | 61.05 Neigh | 0.017775 | 0.017775 | 0.017775 | 0.0 | 28.59 Comm | 0.0026252 | 0.0026252 | 0.0026252 | 0.0 | 4.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.08 Other | | 0.003769 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 42 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 : 41057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41057 -330.33348 -330.33348 -110.61444 85.630364 -50.384497 -367.08917 -330.33348 0 41068 -330.33545 -330.33545 46.086718 67.634056 42.082851 28.543246 -330.33545 0 Loop time of 0.028234 on 1 procs for 11 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.333483353 -330.335454557 -330.335454557 Force two-norm initial, final = 0.504923 0.120951 Force max component initial, final = 0.455333 0.0838676 Final line search alpha, max atom move = 4.54848e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021037 | 0.021037 | 0.021037 | 0.0 | 74.51 Neigh | 0.004298 | 0.004298 | 0.004298 | 0.0 | 15.22 Comm | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Other | | 0.001935 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 41068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41068 -330.37843 -330.37843 -87.7983 136.05072 -52.887318 -346.5583 -330.37843 0 41095 -330.38231 -330.38231 15.306727 7.5855453 6.4376085 31.897027 -330.38231 0 Loop time of 0.0482411 on 1 procs for 27 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.378425997 -330.382311523 -330.382311523 Force two-norm initial, final = 0.49932 0.05201 Force max component initial, final = 0.429792 0.0395637 Final line search alpha, max atom move = 3.56975e-06 1.41232e-07 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033643 | 0.033643 | 0.033643 | 0.0 | 69.74 Neigh | 0.0093586 | 0.0093586 | 0.0093586 | 0.0 | 19.40 Comm | 0.0017231 | 0.0017231 | 0.0017231 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.07 Other | | 0.003481 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 41095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41095 -330.42116 -330.42116 -98.063874 104.69219 -103.57545 -295.30836 -330.42116 0 41100 -330.42169 -330.42169 -48.500114 -64.71148 361.1486 -441.93747 -330.42169 0 41113 -330.4225 -330.4225 43.379164 47.791884 4.3077681 78.03784 -330.4225 0 Loop time of 0.0398579 on 1 procs for 18 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.421156503 -330.422496966 -330.422496966 Force two-norm initial, final = 0.427878 0.12292 Force max component initial, final = 0.366187 0.0967795 Final line search alpha, max atom move = 7.88327e-07 7.62939e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028122 | 0.028122 | 0.028122 | 0.0 | 70.56 Neigh | 0.0072789 | 0.0072789 | 0.0072789 | 0.0 | 18.26 Comm | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 3.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.002966 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41113 -330.45027 -330.45027 -36.090597 157.39939 -110.22339 -155.44779 -330.45027 0 41115 -330.45031 -330.45031 81.795644 116.54033 50.284667 78.561933 -330.45031 0 Loop time of 0.0149858 on 1 procs for 2 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.45026933 -330.450308425 -330.450308425 Force two-norm initial, final = 0.31289 0.195482 Force max component initial, final = 0.195148 0.14445 Final line search alpha, max atom move = 1.80883e-07 2.61285e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012739 | 0.012739 | 0.012739 | 0.0 | 85.01 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 4.79 Comm | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.14 Other | | 0.001092 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41115 -330.46078 -330.46078 52.025833 220.3929 -49.069811 -15.245587 -330.46078 0 41119 -330.46082 -330.46082 46.62324 62.342177 31.38973 46.137812 -330.46082 0 Loop time of 0.0185342 on 1 procs for 4 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.460780954 -330.460816337 -330.460816337 Force two-norm initial, final = 0.294143 0.135925 Force max component initial, final = 0.273219 0.0772695 Final line search alpha, max atom move = 4.93687e-07 3.8147e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015872 | 0.015872 | 0.015872 | 0.0 | 85.63 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 3.85 Comm | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.07 Other | | 0.001398 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 41119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41119 -330.45142 -330.45142 79.169113 161.36815 -40.975461 117.11465 -330.45142 0 41120 -330.45142 -330.45142 79.169113 161.36815 -40.975461 117.11465 -330.45142 0 Loop time of 0.0221639 on 1 procs for 1 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.451423782 -330.451423782 -330.451423782 Force two-norm initial, final = 0.259847 0.259847 Force max component initial, final = 0.200047 0.200047 Final line search alpha, max atom move = 9.53448e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019428 | 0.019428 | 0.019428 | 0.0 | 87.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.13 Other | | 0.002103 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41120 -330.42074 -330.42074 175.95006 246.29557 -82.204094 363.75872 -330.42074 0 41132 -330.42107 -330.42107 26.282326 28.739265 32.844905 17.262808 -330.42107 0 Loop time of 0.0304918 on 1 procs for 12 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.420735943 -330.42107019 -330.42107019 Force two-norm initial, final = 0.557207 0.0667716 Force max component initial, final = 0.45095 0.0407346 Final line search alpha, max atom move = 1.9948e-06 8.12575e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022586 | 0.022586 | 0.022586 | 0.0 | 74.07 Neigh | 0.0045459 | 0.0045459 | 0.0045459 | 0.0 | 14.91 Comm | 0.001009 | 0.001009 | 0.001009 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002329 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41132 -330.37011 -330.37011 172.83238 74.116678 18.931608 425.44885 -330.37011 0 41146 -330.37144 -330.37144 18.951159 29.909023 9.0292257 17.915228 -330.37144 0 Loop time of 0.0366681 on 1 procs for 14 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.370109122 -330.371440422 -330.371440422 Force two-norm initial, final = 0.552683 0.0527693 Force max component initial, final = 0.527507 0.0370927 Final line search alpha, max atom move = 4.11977e-06 1.52814e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022202 | 0.022202 | 0.022202 | 0.0 | 60.55 Neigh | 0.010662 | 0.010662 | 0.010662 | 0.0 | 29.08 Comm | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.002347 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 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 : 41146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41146 -330.30371 -330.30371 194.61744 14.357224 14.352719 555.14239 -330.30371 0 41153 -330.3065 -330.3065 36.884522 63.603111 73.019097 -25.968641 -330.3065 0 Loop time of 0.0219781 on 1 procs for 7 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.30371229 -330.306498462 -330.306498462 Force two-norm initial, final = 0.721979 0.142757 Force max component initial, final = 0.688423 0.0905752 Final line search alpha, max atom move = 7.04248e-07 6.37875e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015769 | 0.015769 | 0.015769 | 0.0 | 71.75 Neigh | 0.0039203 | 0.0039203 | 0.0039203 | 0.0 | 17.84 Comm | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.06 Other | | 0.001472 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 10 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 : 41153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41153 -330.22751 -330.22751 224.75567 -13.00846 90.202575 597.07289 -330.22751 0 41185 -330.23377 -330.23377 46.664367 36.810155 54.93193 48.251017 -330.23377 0 Loop time of 0.0708952 on 1 procs for 32 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.227510583 -330.233767582 -330.233767582 Force two-norm initial, final = 0.787804 0.104425 Force max component initial, final = 0.740552 0.0681439 Final line search alpha, max atom move = 1.1196e-06 7.62939e-08 Iterations, force evaluations = 32 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034322 | 0.034322 | 0.034322 | 0.0 | 48.41 Neigh | 0.016698 | 0.016698 | 0.016698 | 0.0 | 23.55 Comm | 0.0022669 | 0.0022669 | 0.0022669 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.06 Other | | 0.01757 | | | 24.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41185 -330.15173 -330.15173 240.78994 -67.690063 80.058792 710.00109 -330.15173 0 41200 -330.15638 -330.15638 -322.08911 -186.77205 -492.63333 -286.86197 -330.15638 0 41216 -330.15699 -330.15699 32.449824 46.355061 23.970301 27.024108 -330.15699 0 Loop time of 0.0858231 on 1 procs for 31 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.151732039 -330.156991807 -330.156991807 Force two-norm initial, final = 0.921559 0.0808734 Force max component initial, final = 0.880803 0.0575372 Final line search alpha, max atom move = 1.16554e-06 6.7062e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063948 | 0.063948 | 0.063948 | 0.0 | 74.51 Neigh | 0.016742 | 0.016742 | 0.016742 | 0.0 | 19.51 Comm | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 1.95 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Other | | 0.003387 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 25 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 : 41216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41216 -330.07738 -330.07738 236.55938 -42.664832 54.041567 698.30141 -330.07738 0 41258 -330.08334 -330.08334 12.849709 6.1437884 -17.176452 49.58179 -330.08334 0 Loop time of 0.148521 on 1 procs for 42 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.077381695 -330.083341611 -330.083341611 Force two-norm initial, final = 0.899905 0.0848077 Force max component initial, final = 0.86651 0.061516 Final line search alpha, max atom move = 1.24023e-06 7.62939e-08 Iterations, force evaluations = 42 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084167 | 0.084167 | 0.084167 | 0.0 | 56.67 Neigh | 0.044423 | 0.044423 | 0.044423 | 0.0 | 29.91 Comm | 0.0027504 | 0.0027504 | 0.0027504 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.04 Other | | 0.01713 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 43 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41258 -330.11248 -330.11248 -78.786837 -17.162951 16.253392 -235.45095 -330.11248 0 41272 -330.11349 -330.11349 42.259433 22.323385 62.465412 41.989502 -330.11349 0 Loop time of 0.0758321 on 1 procs for 14 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.112479832 -330.113491707 -330.113491707 Force two-norm initial, final = 0.305192 0.102117 Force max component initial, final = 0.292251 0.077522 Final line search alpha, max atom move = 7.09485e-07 5.50007e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049205 | 0.049205 | 0.049205 | 0.0 | 64.89 Neigh | 0.0098596 | 0.0098596 | 0.0098596 | 0.0 | 13.00 Comm | 0.01374 | 0.01374 | 0.01374 | 0.0 | 18.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Other | | 0.002998 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41272 -330.04508 -330.04508 239.17674 -30.524653 95.662848 652.39202 -330.04508 0 41300 -330.04812 -330.04812 19.640026 30.65868 70.688735 -42.427338 -330.04812 0 41330 -330.04872 -330.04872 9.2104498 -1.1188799 -12.871621 41.62185 -330.04872 0 Loop time of 0.109312 on 1 procs for 58 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.045082552 -330.048724205 -330.048724205 Force two-norm initial, final = 0.840573 0.066611 Force max component initial, final = 0.809659 0.051649 Final line search alpha, max atom move = 1.47716e-06 7.62939e-08 Iterations, force evaluations = 58 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07067 | 0.07067 | 0.07067 | 0.0 | 64.65 Neigh | 0.028614 | 0.028614 | 0.028614 | 0.0 | 26.18 Comm | 0.0042381 | 0.0042381 | 0.0042381 | 0.0 | 3.88 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.07 Other | | 0.005699 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 57 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 : 41330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41330 -329.99014 -329.99014 197.3544 -32.284852 21.424141 602.9239 -329.99014 0 41345 -329.99237 -329.99237 15.555743 -13.107764 44.318896 15.456097 -329.99237 0 Loop time of 0.0349669 on 1 procs for 15 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.990136291 -329.992365398 -329.992365398 Force two-norm initial, final = 0.769122 0.0737454 Force max component initial, final = 0.748488 0.055038 Final line search alpha, max atom move = 1.38621e-06 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024043 | 0.024043 | 0.024043 | 0.0 | 68.76 Neigh | 0.0075235 | 0.0075235 | 0.0075235 | 0.0 | 21.52 Comm | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002178 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 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 : 41345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41345 -329.94327 -329.94327 184.259 -40.702711 79.942357 513.53735 -329.94327 0 41400 -329.94842 -329.94842 -101.14868 -385.75474 86.547701 -4.2390164 -329.94842 0 41412 -329.94884 -329.94884 -6.67685 -18.999429 0.26023084 -1.291352 -329.94884 0 Loop time of 0.103731 on 1 procs for 67 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 = -329.943271701 -329.948839467 -329.948839467 Force two-norm initial, final = 0.675208 0.0324034 Force max component initial, final = 0.637668 0.0236003 Final line search alpha, max atom move = 1.19298e-05 2.81547e-07 Iterations, force evaluations = 67 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067929 | 0.067929 | 0.067929 | 0.0 | 65.49 Neigh | 0.025116 | 0.025116 | 0.025116 | 0.0 | 24.21 Comm | 0.0037618 | 0.0037618 | 0.0037618 | 0.0 | 3.63 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.07 Other | | 0.006829 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41412 -329.91339 -329.91339 130.74063 -36.363203 36.426285 392.15881 -329.91339 0 41426 -329.91453 -329.91453 33.343549 21.209422 47.622674 31.198551 -329.91453 0 Loop time of 0.0399799 on 1 procs for 14 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.913393697 -329.91452846 -329.91452846 Force two-norm initial, final = 0.505955 0.0820287 Force max component initial, final = 0.487087 0.0591616 Final line search alpha, max atom move = 1.6956e-06 1.00314e-07 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027113 | 0.027113 | 0.027113 | 0.0 | 67.82 Neigh | 0.0089407 | 0.0089407 | 0.0089407 | 0.0 | 22.36 Comm | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002528 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 18 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 : 41426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41426 -329.8894 -329.8894 142.4368 16.065135 80.188645 331.05663 -329.8894 0 41436 -329.89021 -329.89021 2.891895 -9.5003333 -6.5775749 24.753593 -329.89021 0 Loop time of 0.0326331 on 1 procs for 10 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.889400698 -329.890207725 -329.890207725 Force two-norm initial, final = 0.438991 0.0566414 Force max component initial, final = 0.411253 0.0307494 Final line search alpha, max atom move = 2.48147e-06 7.63038e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022808 | 0.022808 | 0.022808 | 0.0 | 69.89 Neigh | 0.0063312 | 0.0063312 | 0.0063312 | 0.0 | 19.40 Comm | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002344 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 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 : 41436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41436 -329.87557 -329.87557 75.435616 -4.2830718 16.254612 214.33531 -329.87557 0 41456 -329.87678 -329.87678 16.040794 13.015258 13.089657 22.017467 -329.87678 0 Loop time of 0.038316 on 1 procs for 20 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.875573133 -329.876778615 -329.876778615 Force two-norm initial, final = 0.278103 0.0453445 Force max component initial, final = 0.266304 0.0273553 Final line search alpha, max atom move = 4.32861e-06 1.1841e-07 Iterations, force evaluations = 20 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023766 | 0.023766 | 0.023766 | 0.0 | 62.03 Neigh | 0.010733 | 0.010733 | 0.010733 | 0.0 | 28.01 Comm | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.002315 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 28 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 : 41456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41456 -329.87255 -329.87255 41.384669 20.238766 20.984806 82.930435 -329.87255 0 41488 -329.87378 -329.87378 -11.465201 -25.219268 -4.9589141 -4.2174222 -329.87378 0 Loop time of 0.064955 on 1 procs for 32 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.872553904 -329.87377575 -329.87377575 Force two-norm initial, final = 0.112476 0.0416062 Force max component initial, final = 0.103049 0.0313383 Final line search alpha, max atom move = 7.40985e-06 2.32212e-07 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039333 | 0.039333 | 0.039333 | 0.0 | 60.55 Neigh | 0.018865 | 0.018865 | 0.018865 | 0.0 | 29.04 Comm | 0.0025296 | 0.0025296 | 0.0025296 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.08 Other | | 0.004176 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 46 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 : 41488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41488 -329.87904 -329.87904 -36.334471 -21.669297 -14.458604 -72.875511 -329.87904 0 41500 -329.87913 -329.87913 1.6142633 41.650022 -53.831561 17.024329 -329.87913 0 41517 -329.87918 -329.87918 4.1701112 2.2804959 3.5847348 6.645103 -329.87918 0 Loop time of 0.117642 on 1 procs for 29 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.879041861 -329.879183203 -329.879183203 Force two-norm initial, final = 0.0996017 0.0143157 Force max component initial, final = 0.0905601 0.00825772 Final line search alpha, max atom move = 3.05176e-05 2.52006e-07 Iterations, force evaluations = 29 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068241 | 0.068241 | 0.068241 | 0.0 | 58.01 Neigh | 0.032227 | 0.032227 | 0.032227 | 0.0 | 27.39 Comm | 0.0020494 | 0.0020494 | 0.0020494 | 0.0 | 1.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.04 Other | | 0.01505 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41517 -329.89357 -329.89357 -65.615317 5.5374964 -21.536925 -180.84652 -329.89357 0 41527 -329.89381 -329.89381 15.192244 16.047229 16.123067 13.406436 -329.89381 0 Loop time of 0.0640771 on 1 procs for 10 steps with 116 atoms 37.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.893573938 -329.893811817 -329.893811817 Force two-norm initial, final = 0.234159 0.0412269 Force max component initial, final = 0.224722 0.0200327 Final line search alpha, max atom move = 4.69464e-06 9.40463e-08 Iterations, force evaluations = 10 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042404 | 0.042404 | 0.042404 | 0.0 | 66.18 Neigh | 0.018737 | 0.018737 | 0.018737 | 0.0 | 29.24 Comm | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.001847 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 16 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 : 41527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41527 -329.91702 -329.91702 -88.835388 26.280305 -19.34566 -273.44081 -329.91702 0 41537 -329.91784 -329.91784 42.588327 49.659551 32.905128 45.200302 -329.91784 0 Loop time of 0.0670319 on 1 procs for 10 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.917019266 -329.917842289 -329.917842289 Force two-norm initial, final = 0.35787 0.104224 Force max component initial, final = 0.339747 0.0616882 Final line search alpha, max atom move = 8.37104e-07 5.16394e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051511 | 0.051511 | 0.051511 | 0.0 | 76.84 Neigh | 0.012665 | 0.012665 | 0.012665 | 0.0 | 18.89 Comm | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.03 Other | | 0.001888 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 41537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41537 -329.94962 -329.94962 -86.766772 68.495943 -6.9255549 -321.8707 -329.94962 0 41565 -329.9526 -329.9526 7.5044367 13.503017 13.075091 -4.0647973 -329.9526 0 Loop time of 0.0915341 on 1 procs for 28 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.949623702 -329.95260149 -329.95260149 Force two-norm initial, final = 0.43382 0.0359508 Force max component initial, final = 0.399855 0.0167705 Final line search alpha, max atom move = 5.61045e-06 9.40899e-08 Iterations, force evaluations = 28 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075006 | 0.075006 | 0.075006 | 0.0 | 81.94 Neigh | 0.011364 | 0.011364 | 0.011364 | 0.0 | 12.42 Comm | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Other | | 0.003271 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 29 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41565 -329.99467 -329.99467 -147.79837 36.715503 -26.067973 -454.04264 -329.99467 0 41576 -329.99608 -329.99608 29.770295 3.0928143 13.741182 72.476889 -329.99608 0 Loop time of 0.0868461 on 1 procs for 11 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.994672311 -329.996080769 -329.996080769 Force two-norm initial, final = 0.581873 0.106161 Force max component initial, final = 0.563951 0.0900377 Final line search alpha, max atom move = 1.01269e-06 9.11802e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042742 | 0.042742 | 0.042742 | 0.0 | 49.22 Neigh | 0.0083001 | 0.0083001 | 0.0083001 | 0.0 | 9.56 Comm | 0.017122 | 0.017122 | 0.017122 | 0.0 | 19.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Other | | 0.01864 | | | 21.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41576 -330.04551 -330.04551 -144.71367 21.343733 -22.965524 -432.51922 -330.04551 0 41592 -330.04973 -330.04973 35.981189 54.475331 60.036587 -6.5683522 -330.04973 0 Loop time of 0.0874331 on 1 procs for 16 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.045508795 -330.049733404 -330.049733404 Force two-norm initial, final = 0.568908 0.128224 Force max component initial, final = 0.537097 0.0745354 Final line search alpha, max atom move = 6.894e-07 5.13847e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042619 | 0.042619 | 0.042619 | 0.0 | 48.74 Neigh | 0.040417 | 0.040417 | 0.040417 | 0.0 | 46.23 Comm | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.04 Other | | 0.0027 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41592 -330.10712 -330.10712 -151.12891 81.369887 25.46411 -560.22074 -330.10712 0 41600 -330.11034 -330.11034 -74.633504 2.4822558 -48.757422 -177.62535 -330.11034 0 41658 -330.11486 -330.11486 25.796864 35.821519 14.25455 27.314521 -330.11486 0 Loop time of 0.223154 on 1 procs for 66 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.107121774 -330.114863173 -330.114863173 Force two-norm initial, final = 0.738117 0.0649122 Force max component initial, final = 0.695497 0.0444531 Final line search alpha, max atom move = 1.64348e-06 7.30576e-08 Iterations, force evaluations = 66 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14599 | 0.14599 | 0.14599 | 0.0 | 65.42 Neigh | 0.057121 | 0.057121 | 0.057121 | 0.0 | 25.60 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 5.65 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Other | | 0.007339 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 67 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 : 41658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41658 -330.1798 -330.1798 -162.92383 94.985641 -19.263226 -564.4939 -330.1798 0 41675 -330.18307 -330.18307 35.500009 26.297551 38.718894 41.483581 -330.18307 0 Loop time of 0.084964 on 1 procs for 17 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.179799629 -330.183072107 -330.183072107 Force two-norm initial, final = 0.738624 0.0932528 Force max component initial, final = 0.700609 0.0514975 Final line search alpha, max atom move = 9.21389e-07 4.74492e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060145 | 0.060145 | 0.060145 | 0.0 | 70.79 Neigh | 0.020481 | 0.020481 | 0.020481 | 0.0 | 24.11 Comm | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.05 Other | | 0.003021 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 41675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41675 -330.24796 -330.24796 -143.72092 99.510758 7.0349819 -537.7085 -330.24796 0 41700 -330.25249 -330.25249 5.16081 -52.906203 17.406422 50.982211 -330.25249 0 41748 -330.25529 -330.25529 38.742918 86.653187 -0.22324098 29.798809 -330.25529 0 Loop time of 0.23419 on 1 procs for 73 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.247964058 -330.255288668 -330.255288668 Force two-norm initial, final = 0.703178 0.117259 Force max component initial, final = 0.667193 0.107475 Final line search alpha, max atom move = 7.09875e-07 7.62939e-08 Iterations, force evaluations = 73 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13932 | 0.13932 | 0.13932 | 0.0 | 59.49 Neigh | 0.062947 | 0.062947 | 0.062947 | 0.0 | 26.88 Comm | 0.0044711 | 0.0044711 | 0.0044711 | 0.0 | 1.91 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Other | | 0.02735 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 68 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 : 41748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41748 -330.31794 -330.31794 -141.2268 139.2068 -29.030385 -533.85683 -330.31794 0 41763 -330.32093 -330.32093 42.115871 98.438341 33.504446 -5.5951729 -330.32093 0 Loop time of 0.0694292 on 1 procs for 15 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.31794032 -330.320926918 -330.320926918 Force two-norm initial, final = 0.714591 0.136878 Force max component initial, final = 0.662247 0.122059 Final line search alpha, max atom move = 6.25059e-07 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059458 | 0.059458 | 0.059458 | 0.0 | 85.64 Neigh | 0.0061071 | 0.0061071 | 0.0061071 | 0.0 | 8.80 Comm | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.05 Other | | 0.002605 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 41763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41763 -330.37341 -330.37341 -128.66628 97.239263 14.065409 -497.30351 -330.37341 0 41791 -330.37705 -330.37705 54.44076 67.114666 7.1761826 89.031433 -330.37705 0 Loop time of 0.110124 on 1 procs for 28 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.373410046 -330.377046025 -330.377046025 Force two-norm initial, final = 0.650085 0.143198 Force max component initial, final = 0.616767 0.110448 Final line search alpha, max atom move = 5.65884e-07 6.2501e-08 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072361 | 0.072361 | 0.072361 | 0.0 | 65.71 Neigh | 0.031783 | 0.031783 | 0.031783 | 0.0 | 28.86 Comm | 0.0021832 | 0.0021832 | 0.0021832 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.04 Other | | 0.003752 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41791 -330.416 -330.416 -92.212548 14.368106 8.1960281 -299.20178 -330.416 0 41800 -330.41725 -330.41725 26.152257 58.482556 42.228279 -22.254064 -330.41725 0 41801 -330.41725 -330.41725 26.152257 58.482556 42.228279 -22.254064 -330.41725 0 Loop time of 0.0556991 on 1 procs for 10 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.415995716 -330.417246525 -330.417246525 Force two-norm initial, final = 0.391577 0.110723 Force max component initial, final = 0.370995 0.0725013 Final line search alpha, max atom move = 9.79348e-07 7.1004e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046648 | 0.046648 | 0.046648 | 0.0 | 83.75 Neigh | 0.0058682 | 0.0058682 | 0.0058682 | 0.0 | 10.54 Comm | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 1.86 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.07 Other | | 0.002092 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41801 -330.43755 -330.43755 -68.0926 -24.313368 74.438832 -254.40326 -330.43755 0 41826 -330.44055 -330.44055 20.989693 28.640342 30.312975 4.0157619 -330.44055 0 Loop time of 0.0851059 on 1 procs for 25 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.437549804 -330.440552005 -330.440552005 Force two-norm initial, final = 0.345382 0.0757118 Force max component initial, final = 0.315406 0.0375743 Final line search alpha, max atom move = 1.07159e-06 4.02643e-08 Iterations, force evaluations = 25 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068523 | 0.068523 | 0.068523 | 0.0 | 80.52 Neigh | 0.01072 | 0.01072 | 0.01072 | 0.0 | 12.60 Comm | 0.001883 | 0.001883 | 0.001883 | 0.0 | 2.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Other | | 0.003934 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 41826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41826 -330.44081 -330.44081 -7.5013496 -67.723819 101.24503 -56.025259 -330.44081 0 41836 -330.44117 -330.44117 32.400458 46.788939 17.710511 32.701923 -330.44117 0 Loop time of 0.0329578 on 1 procs for 10 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.440805445 -330.441171363 -330.441171363 Force two-norm initial, final = 0.176979 0.0821447 Force max component initial, final = 0.125508 0.0580059 Final line search alpha, max atom move = 1.20995e-06 7.01845e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025005 | 0.025005 | 0.025005 | 0.0 | 75.87 Neigh | 0.004292 | 0.004292 | 0.004292 | 0.0 | 13.02 Comm | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002571 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41836 -330.421 -330.421 68.697205 -61.419926 119.08349 148.42805 -330.421 0 41854 -330.42154 -330.42154 7.098956 24.039941 -7.0429161 4.2998436 -330.42154 0 Loop time of 0.047157 on 1 procs for 18 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.420997787 -330.421537943 -330.421537943 Force two-norm initial, final = 0.257584 0.051109 Force max component initial, final = 0.18399 0.0298068 Final line search alpha, max atom move = 2.55962e-06 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031699 | 0.031699 | 0.031699 | 0.0 | 67.22 Neigh | 0.0092115 | 0.0092115 | 0.0092115 | 0.0 | 19.53 Comm | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.004465 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41854 -330.3841 -330.3841 92.671529 -98.102783 107.56147 268.5559 -330.3841 0 41864 -330.38512 -330.38512 35.706444 57.268615 36.147384 13.703332 -330.38512 0 Loop time of 0.026695 on 1 procs for 10 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.384102827 -330.385122914 -330.385122914 Force two-norm initial, final = 0.400707 0.0942521 Force max component initial, final = 0.33292 0.0710159 Final line search alpha, max atom move = 1.0755e-06 7.63773e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020674 | 0.020674 | 0.020674 | 0.0 | 77.44 Neigh | 0.003262 | 0.003262 | 0.003262 | 0.0 | 12.22 Comm | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.07 Other | | 0.001912 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41864 -330.3358 -330.3358 157.88006 -63.663319 148.17372 389.12979 -330.3358 0 41873 -330.33747 -330.33747 37.562556 34.163409 41.353322 37.170936 -330.33747 0 Loop time of 0.0475259 on 1 procs for 9 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.335803586 -330.337473367 -330.337473367 Force two-norm initial, final = 0.544349 0.103888 Force max component initial, final = 0.482422 0.0512708 Final line search alpha, max atom move = 1.09607e-06 5.61961e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039587 | 0.039587 | 0.039587 | 0.0 | 83.29 Neigh | 0.0049334 | 0.0049334 | 0.0049334 | 0.0 | 10.38 Comm | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.002037 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41873 -330.28281 -330.28281 187.61553 -62.457479 140.32275 484.98132 -330.28281 0 41900 -330.28624 -330.28624 95.108219 87.675984 126.78887 70.859802 -330.28624 0 41916 -330.28636 -330.28636 13.451462 12.519451 19.455055 8.3798804 -330.28636 0 Loop time of 0.151253 on 1 procs for 43 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.282806974 -330.286362663 -330.286362663 Force two-norm initial, final = 0.651013 0.0346366 Force max component initial, final = 0.601337 0.0241265 Final line search alpha, max atom move = 6.32449e-06 1.52588e-07 Iterations, force evaluations = 43 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10967 | 0.10967 | 0.10967 | 0.0 | 72.51 Neigh | 0.033654 | 0.033654 | 0.033654 | 0.0 | 22.25 Comm | 0.0029483 | 0.0029483 | 0.0029483 | 0.0 | 1.95 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Other | | 0.004902 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 48 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 : 41916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41916 -330.23309 -330.23309 174.5625 -54.912359 99.38017 479.2197 -330.23309 0 41938 -330.23524 -330.23524 20.210335 5.3209684 14.597377 40.712659 -330.23524 0 Loop time of 0.108049 on 1 procs for 22 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.233090212 -330.235242956 -330.235242956 Force two-norm initial, final = 0.633856 0.0601362 Force max component initial, final = 0.594314 0.0504834 Final line search alpha, max atom move = 2.17945e-06 1.10026e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073412 | 0.073412 | 0.073412 | 0.0 | 67.94 Neigh | 0.02893 | 0.02893 | 0.02893 | 0.0 | 26.77 Comm | 0.0019646 | 0.0019646 | 0.0019646 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.05 Other | | 0.00369 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 30 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 : 41938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41938 -330.1865 -330.1865 174.73419 -50.613126 75.776528 499.03915 -330.1865 0 41964 -330.18912 -330.18912 27.833901 13.28188 1.0770366 69.142785 -330.18912 0 Loop time of 0.139151 on 1 procs for 26 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.186498649 -330.189123291 -330.189123291 Force two-norm initial, final = 0.649539 0.0950607 Force max component initial, final = 0.619006 0.0857523 Final line search alpha, max atom move = 9.04817e-07 7.75901e-08 Iterations, force evaluations = 26 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082274 | 0.082274 | 0.082274 | 0.0 | 59.13 Neigh | 0.0341 | 0.0341 | 0.0341 | 0.0 | 24.51 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 13.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.03 Other | | 0.004175 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41964 -330.14776 -330.14776 161.87633 -37.842694 43.88775 479.58392 -330.14776 0 42000 -330.15074 -330.15074 -21.041564 -51.785572 -51.214623 39.875504 -330.15074 0 42010 -330.15084 -330.15084 18.53474 17.120778 26.564233 11.91921 -330.15084 0 Loop time of 0.177422 on 1 procs for 46 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.14775929 -330.150843066 -330.150843066 Force two-norm initial, final = 0.620009 0.0490347 Force max component initial, final = 0.59498 0.0329648 Final line search alpha, max atom move = 3.51502e-06 1.15872e-07 Iterations, force evaluations = 46 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12579 | 0.12579 | 0.12579 | 0.0 | 70.90 Neigh | 0.041558 | 0.041558 | 0.041558 | 0.0 | 23.42 Comm | 0.0035861 | 0.0035861 | 0.0035861 | 0.0 | 2.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.04 Other | | 0.006392 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 51 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 : 42010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42010 -330.11957 -330.11957 122.27944 -24.431861 52.016392 339.25377 -330.11957 0 42031 -330.1204 -330.1204 9.0403074 -3.6956459 10.976656 19.839913 -330.1204 0 Loop time of 0.114919 on 1 procs for 21 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.119568903 -330.120398532 -330.120398532 Force two-norm initial, final = 0.438073 0.0411505 Force max component initial, final = 0.420964 0.0246158 Final line search alpha, max atom move = 6.19878e-06 1.52588e-07 Iterations, force evaluations = 21 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070563 | 0.070563 | 0.070563 | 0.0 | 61.40 Neigh | 0.038158 | 0.038158 | 0.038158 | 0.0 | 33.20 Comm | 0.0021601 | 0.0021601 | 0.0021601 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Other | | 0.00399 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 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 : 42031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42031 -330.09898 -330.09898 82.877892 -33.422533 25.237941 256.81827 -330.09898 0 42075 -330.10051 -330.10051 -0.65657982 -3.7666311 -10.681585 12.478477 -330.10051 0 Loop time of 0.2111 on 1 procs for 44 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.098984235 -330.10050508 -330.10050508 Force two-norm initial, final = 0.336666 0.0283006 Force max component initial, final = 0.318716 0.0154852 Final line search alpha, max atom move = 9.85376e-06 1.52588e-07 Iterations, force evaluations = 44 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10376 | 0.10376 | 0.10376 | 0.0 | 49.15 Neigh | 0.080126 | 0.080126 | 0.080126 | 0.0 | 37.96 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 9.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Other | | 0.007163 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42075 -330.09069 -330.09069 39.545059 -14.285579 -4.4905725 137.41133 -330.09069 0 42081 -330.09081 -330.09081 20.940558 -2.216554 0.87942459 64.158805 -330.09081 0 Loop time of 0.0548539 on 1 procs for 6 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.090694385 -330.090811539 -330.090811539 Force two-norm initial, final = 0.176634 0.0837151 Force max component initial, final = 0.17055 0.0796296 Final line search alpha, max atom move = 9.5811e-07 7.62939e-08 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048265 | 0.048265 | 0.048265 | 0.0 | 87.99 Neigh | 0.0030291 | 0.0030291 | 0.0030291 | 0.0 | 5.52 Comm | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.002571 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42081 -330.09238 -330.09238 30.64848 7.6345151 3.3963842 80.914542 -330.09238 0 42082 -330.09238 -330.09238 30.64848 7.6345151 3.3963842 80.914542 -330.09238 0 Loop time of 0.0453329 on 1 procs for 1 steps with 116 atoms 35.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.092377389 -330.092377389 -330.092377389 Force two-norm initial, final = 0.104276 0.104276 Force max component initial, final = 0.100431 0.100431 Final line search alpha, max atom move = 7.59663e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027489 | 0.027489 | 0.027489 | 0.0 | 60.64 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 1.57 Comm | 0.016066 | 0.016066 | 0.016066 | 0.0 | 35.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.03 Other | | 0.001052 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42082 -330.10503 -330.10503 9.4224543 36.44274 2.4628356 -10.638213 -330.10503 0 42089 -330.10517 -330.10517 32.62336 19.246999 42.943856 35.679224 -330.10517 0 Loop time of 0.052815 on 1 procs for 7 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.105029077 -330.105172135 -330.105172135 Force two-norm initial, final = 0.069147 0.0754633 Force max component initial, final = 0.0452328 0.0533021 Final line search alpha, max atom move = 1.96433e-06 1.04703e-07 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034096 | 0.034096 | 0.034096 | 0.0 | 64.56 Neigh | 0.0032661 | 0.0032661 | 0.0032661 | 0.0 | 6.18 Comm | 0.013158 | 0.013158 | 0.013158 | 0.0 | 24.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Other | | 0.002273 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 42089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42089 -330.12787 -330.12787 -20.311771 61.508204 35.369117 -157.81263 -330.12787 0 42091 -330.12791 -330.12791 41.780176 46.323089 42.276807 36.740633 -330.12791 0 Loop time of 0.047112 on 1 procs for 2 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.1278734 -330.127908645 -330.127908645 Force two-norm initial, final = 0.225493 0.112948 Force max component initial, final = 0.195871 0.0574872 Final line search alpha, max atom move = 5.22636e-07 3.00449e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043836 | 0.043836 | 0.043836 | 0.0 | 93.05 Neigh | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 2.30 Comm | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.001597 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42091 -330.15829 -330.15829 -41.448526 93.143068 24.499735 -241.98838 -330.15829 0 42100 -330.15999 -330.15999 26.111401 33.100565 40.34653 4.8871061 -330.15999 0 42101 -330.15999 -330.15999 26.111401 33.100565 40.34653 4.8871061 -330.15999 0 Loop time of 0.0608649 on 1 procs for 10 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.158289574 -330.159993341 -330.159993341 Force two-norm initial, final = 0.361203 0.0854232 Force max component initial, final = 0.300328 0.0500673 Final line search alpha, max atom move = 9.39164e-07 4.70214e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039138 | 0.039138 | 0.039138 | 0.0 | 64.30 Neigh | 0.018188 | 0.018188 | 0.018188 | 0.0 | 29.88 Comm | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 1.83 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.002381 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 42101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42101 -330.19787 -330.19787 -84.651817 83.535621 7.7847988 -345.27587 -330.19787 0 42116 -330.19987 -330.19987 -30.442954 -27.315207 -43.550291 -20.463365 -330.19987 0 Loop time of 0.0809419 on 1 procs for 15 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.197869325 -330.199866094 -330.199866094 Force two-norm initial, final = 0.460305 0.078104 Force max component initial, final = 0.42847 0.0540351 Final line search alpha, max atom move = 2.18237e-06 1.17925e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058155 | 0.058155 | 0.058155 | 0.0 | 71.85 Neigh | 0.018125 | 0.018125 | 0.018125 | 0.0 | 22.39 Comm | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.05 Other | | 0.003263 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42116 -330.24313 -330.24313 -163.88729 20.748019 -93.111115 -419.29877 -330.24313 0 42126 -330.24488 -330.24488 45.710184 52.438331 38.397653 46.294569 -330.24488 0 Loop time of 0.0759962 on 1 procs for 10 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.243130072 -330.244877214 -330.244877214 Force two-norm initial, final = 0.556798 0.120048 Force max component initial, final = 0.520286 0.0650465 Final line search alpha, max atom move = 4.60724e-07 2.99685e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067757 | 0.067757 | 0.067757 | 0.0 | 89.16 Neigh | 0.0046647 | 0.0046647 | 0.0046647 | 0.0 | 6.14 Comm | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.04 Other | | 0.002453 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 42126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42126 -330.2909 -330.2909 -98.381705 101.17765 -26.515248 -369.80751 -330.2909 0 42148 -330.29511 -330.29511 29.279206 26.963839 26.619577 34.254203 -330.29511 0 Loop time of 0.097111 on 1 procs for 22 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.290904793 -330.295113353 -330.295113353 Force two-norm initial, final = 0.510872 0.0778139 Force max component initial, final = 0.458769 0.0424999 Final line search alpha, max atom move = 1.33288e-06 5.66474e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065402 | 0.065402 | 0.065402 | 0.0 | 67.35 Neigh | 0.026047 | 0.026047 | 0.026047 | 0.0 | 26.82 Comm | 0.002048 | 0.002048 | 0.002048 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.05 Other | | 0.003563 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42148 -330.34242 -330.34242 -112.77441 94.696111 -55.039935 -377.9794 -330.34242 0 42185 -330.34628 -330.34628 -2.5941432 -15.474155 -5.1177396 12.809465 -330.34628 0 Loop time of 0.14057 on 1 procs for 37 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.342423851 -330.346279065 -330.346279065 Force two-norm initial, final = 0.513623 0.0358326 Force max component initial, final = 0.468831 0.0191874 Final line search alpha, max atom move = 8.77593e-06 1.68387e-07 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10056 | 0.10056 | 0.10056 | 0.0 | 71.54 Neigh | 0.031689 | 0.031689 | 0.031689 | 0.0 | 22.54 Comm | 0.0029595 | 0.0029595 | 0.0029595 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.04 Other | | 0.005297 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 42185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42185 -330.39007 -330.39007 -127.90004 76.496491 -100.87786 -359.31876 -330.39007 0 42200 -330.39141 -330.39141 101.56365 155.52107 118.31432 30.855549 -330.39141 0 42222 -330.39221 -330.39221 -23.687475 -19.848302 -37.047889 -14.166235 -330.39221 0 Loop time of 0.149429 on 1 procs for 37 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.390068662 -330.392208447 -330.392208447 Force two-norm initial, final = 0.491448 0.0664076 Force max component initial, final = 0.445626 0.0459437 Final line search alpha, max atom move = 3.72984e-06 1.71363e-07 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11203 | 0.11203 | 0.11203 | 0.0 | 74.97 Neigh | 0.016785 | 0.016785 | 0.016785 | 0.0 | 11.23 Comm | 0.002748 | 0.002748 | 0.002748 | 0.0 | 1.84 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.05 Other | | 0.01778 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42222 -330.42602 -330.42602 -122.63714 75.773657 -138.6306 -305.05449 -330.42602 0 42238 -330.42703 -330.42703 15.785402 30.304038 -0.0099902796 17.062157 -330.42703 0 Loop time of 0.0840321 on 1 procs for 16 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426019886 -330.427026576 -330.427026576 Force two-norm initial, final = 0.442828 0.0581679 Force max component initial, final = 0.378283 0.037566 Final line search alpha, max atom move = 2.03093e-06 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073274 | 0.073274 | 0.073274 | 0.0 | 87.20 Neigh | 0.0061333 | 0.0061333 | 0.0061333 | 0.0 | 7.30 Comm | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.05 Other | | 0.003193 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 42238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42238 -330.44539 -330.44539 -43.698211 114.65171 -93.124012 -152.62233 -330.44539 0 42240 -330.44541 -330.44541 77.933379 125.38912 49.942167 58.468848 -330.44541 0 Loop time of 0.041219 on 1 procs for 2 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.445393187 -330.445414844 -330.445414844 Force two-norm initial, final = 0.269199 0.190701 Force max component initial, final = 0.189232 0.155432 Final line search alpha, max atom move = 1.74792e-07 2.71682e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037646 | 0.037646 | 0.037646 | 0.0 | 91.33 Neigh | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 2.64 Comm | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.05 Other | | 0.00185 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42240 -330.44418 -330.44418 76.68099 197.85095 -16.678342 48.870357 -330.44418 0 42242 -330.44418 -330.44418 33.729474 138.87638 -48.063299 10.375343 -330.44418 0 Loop time of 0.0363669 on 1 procs for 2 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.444179041 -330.444184404 -330.444184404 Force two-norm initial, final = 0.259436 0.190795 Force max component initial, final = 0.245281 0.172169 Final line search alpha, max atom move = 2.21566e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03385 | 0.03385 | 0.03385 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001899 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42242 -330.42201 -330.42201 98.403372 199.79516 -81.001603 176.41656 -330.42201 0 42258 -330.42232 -330.42232 12.417409 2.3757972 -2.055555 36.931984 -330.42232 0 Loop time of 0.0994802 on 1 procs for 16 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422006657 -330.422315441 -330.422315441 Force two-norm initial, final = 0.348942 0.0551772 Force max component initial, final = 0.247701 0.0457875 Final line search alpha, max atom move = 3.45892e-06 1.58375e-07 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073904 | 0.073904 | 0.073904 | 0.0 | 74.29 Neigh | 0.020463 | 0.020463 | 0.020463 | 0.0 | 20.57 Comm | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.04 Other | | 0.003465 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 42258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42258 -330.37914 -330.37914 133.38683 32.651448 -5.2805792 372.78962 -330.37914 0 42267 -330.38029 -330.38029 6.2479034 0.4465654 -1.2675489 19.564694 -330.38029 0 Loop time of 0.0535531 on 1 procs for 9 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.379135183 -330.380293084 -330.380293084 Force two-norm initial, final = 0.485037 0.0454588 Force max component initial, final = 0.462215 0.0242547 Final line search alpha, max atom move = 3.8147e-06 9.25242e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044091 | 0.044091 | 0.044091 | 0.0 | 82.33 Neigh | 0.0062883 | 0.0062883 | 0.0062883 | 0.0 | 11.74 Comm | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.05 Other | | 0.002082 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 13 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 : 42267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42267 -330.31979 -330.31979 162.16546 -22.497216 16.668824 492.32476 -330.31979 0 42275 -330.32217 -330.32217 26.825512 63.039031 68.309501 -50.871996 -330.32217 0 Loop time of 0.083081 on 1 procs for 8 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.319787481 -330.322168709 -330.322168709 Force two-norm initial, final = 0.639502 0.148428 Force max component initial, final = 0.610506 0.0847268 Final line search alpha, max atom move = 4.50235e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050592 | 0.050592 | 0.050592 | 0.0 | 60.89 Neigh | 0.027974 | 0.027974 | 0.027974 | 0.0 | 33.67 Comm | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.04 Other | | 0.003068 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42275 -330.24966 -330.24966 198.62384 -16.274352 97.065627 515.08024 -330.24966 0 42300 -330.25469 -330.25469 -16.722812 -12.861211 -29.495072 -7.8121534 -330.25469 0 42304 -330.2547 -330.2547 21.154657 -5.2604218 43.116317 25.608075 -330.2547 0 Loop time of 0.124087 on 1 procs for 29 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.249656526 -330.2546975 -330.2546975 Force two-norm initial, final = 0.684641 0.0713917 Force max component initial, final = 0.638824 0.0534838 Final line search alpha, max atom move = 1.88693e-06 1.0092e-07 Iterations, force evaluations = 29 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09947 | 0.09947 | 0.09947 | 0.0 | 80.16 Neigh | 0.017016 | 0.017016 | 0.017016 | 0.0 | 13.71 Comm | 0.0026047 | 0.0026047 | 0.0026047 | 0.0 | 2.10 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.05 Other | | 0.004907 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 34 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 : 42304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42304 -330.17699 -330.17699 202.28531 -112.72871 75.98146 643.60319 -330.17699 0 42321 -330.18116 -330.18116 57.157851 31.381981 86.028507 54.063066 -330.18116 0 Loop time of 0.0710459 on 1 procs for 17 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.176990765 -330.181158266 -330.181158266 Force two-norm initial, final = 0.850747 0.147349 Force max component initial, final = 0.798386 0.10674 Final line search alpha, max atom move = 5.30953e-07 5.66737e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060695 | 0.060695 | 0.060695 | 0.0 | 85.43 Neigh | 0.0056922 | 0.0056922 | 0.0056922 | 0.0 | 8.01 Comm | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.06 Other | | 0.003277 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42321 -330.10273 -330.10273 251.95395 -65.26964 120.29114 700.84036 -330.10273 0 42371 -330.11073 -330.11073 3.6963485 -0.89603159 -9.7280282 21.713105 -330.11073 0 Loop time of 0.191056 on 1 procs for 50 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.102725907 -330.110730306 -330.110730306 Force two-norm initial, final = 0.927804 0.041583 Force max component initial, final = 0.869545 0.0269365 Final line search alpha, max atom move = 5.91139e-06 1.59232e-07 Iterations, force evaluations = 50 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12526 | 0.12526 | 0.12526 | 0.0 | 65.56 Neigh | 0.055234 | 0.055234 | 0.055234 | 0.0 | 28.91 Comm | 0.0038605 | 0.0038605 | 0.0038605 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.05 Other | | 0.006614 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 54 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 : 42371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42371 -330.14277 -330.14277 -95.446859 -25.772403 29.964747 -290.53292 -330.14277 0 42383 -330.14356 -330.14356 17.273125 23.172137 20.990687 7.6565507 -330.14356 0 Loop time of 0.0871689 on 1 procs for 12 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.142770433 -330.143557941 -330.143557941 Force two-norm initial, final = 0.381539 0.0543085 Force max component initial, final = 0.360582 0.028755 Final line search alpha, max atom move = 2.57401e-06 7.40156e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058859 | 0.058859 | 0.058859 | 0.0 | 67.52 Neigh | 0.02346 | 0.02346 | 0.02346 | 0.0 | 26.91 Comm | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.05 Other | | 0.003305 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42383 -330.07738 -330.07738 203.19342 -34.048484 56.678224 586.95053 -330.07738 0 42400 -330.07946 -330.07946 -22.446074 -54.335053 -16.335578 3.332409 -330.07946 0 42414 -330.07976 -330.07976 20.0815 18.280113 23.045278 18.919109 -330.07976 0 Loop time of 0.131918 on 1 procs for 31 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.077379097 -330.079760884 -330.079760884 Force two-norm initial, final = 0.754089 0.0505757 Force max component initial, final = 0.72837 0.0286056 Final line search alpha, max atom move = 3.69321e-06 1.05646e-07 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098472 | 0.098472 | 0.098472 | 0.0 | 74.65 Neigh | 0.026768 | 0.026768 | 0.026768 | 0.0 | 20.29 Comm | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 1.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.04 Other | | 0.004522 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 22 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 : 42414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42414 -330.02055 -330.02055 200.2427 -21.936653 55.287023 567.37773 -330.02055 0 42481 -330.02535 -330.02535 19.563108 26.46863 -3.7246266 35.94532 -330.02535 0 Loop time of 0.230864 on 1 procs for 67 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.02054875 -330.025350663 -330.025350663 Force two-norm initial, final = 0.734388 0.0706591 Force max component initial, final = 0.704241 0.0446108 Final line search alpha, max atom move = 1.65902e-06 7.40103e-08 Iterations, force evaluations = 67 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15872 | 0.15872 | 0.15872 | 0.0 | 68.75 Neigh | 0.059774 | 0.059774 | 0.059774 | 0.0 | 25.89 Comm | 0.0042543 | 0.0042543 | 0.0042543 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Other | | 0.008019 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 42481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42481 -329.97732 -329.97732 178.12819 -4.8755143 28.016385 511.2437 -329.97732 0 42500 -329.97949 -329.97949 -21.459116 -46.604622 -33.882028 16.109301 -329.97949 0 42531 -329.98012 -329.98012 8.6118461 1.454875 6.9313608 17.449302 -329.98012 0 Loop time of 0.217533 on 1 procs for 50 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.97732496 -329.980119097 -329.980119097 Force two-norm initial, final = 0.658933 0.0329522 Force max component initial, final = 0.634723 0.0216613 Final line search alpha, max atom move = 7.04428e-06 1.52588e-07 Iterations, force evaluations = 50 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16361 | 0.16361 | 0.16361 | 0.0 | 75.21 Neigh | 0.042459 | 0.042459 | 0.042459 | 0.0 | 19.52 Comm | 0.0038574 | 0.0038574 | 0.0038574 | 0.0 | 1.77 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.04 Other | | 0.007487 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42531 -329.94314 -329.94314 142.83771 -20.456154 38.980859 409.98842 -329.94314 0 42548 -329.94452 -329.94452 13.144917 43.149413 21.469223 -25.183884 -329.94452 0 Loop time of 0.098397 on 1 procs for 17 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.943137075 -329.944517409 -329.944517409 Force two-norm initial, final = 0.527221 0.0792785 Force max component initial, final = 0.50913 0.0535997 Final line search alpha, max atom move = 1.60803e-06 8.61897e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078256 | 0.078256 | 0.078256 | 0.0 | 79.53 Neigh | 0.014827 | 0.014827 | 0.014827 | 0.0 | 15.07 Comm | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.04 Other | | 0.003319 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 30 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 : 42548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42548 -329.918 -329.918 120.91455 35.318127 51.099108 276.32641 -329.918 0 42576 -329.92014 -329.92014 13.090901 35.775409 26.996036 -23.49874 -329.92014 0 Loop time of 0.125094 on 1 procs for 28 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.918003 -329.920144528 -329.920144528 Force two-norm initial, final = 0.374018 0.0718689 Force max component initial, final = 0.343205 0.0444421 Final line search alpha, max atom move = 1.53809e-06 6.83562e-08 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053571 | 0.053571 | 0.053571 | 0.0 | 42.82 Neigh | 0.049008 | 0.049008 | 0.049008 | 0.0 | 39.18 Comm | 0.0027149 | 0.0027149 | 0.0027149 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Other | | 0.01975 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 42 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 : 42576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42576 -329.90526 -329.90526 83.838744 40.255785 48.84726 162.41319 -329.90526 0 42600 -329.90632 -329.90632 7.6900475 27.468557 -23.647572 19.249158 -329.90632 0 42615 -329.90656 -329.90656 4.9908923 6.3702804 6.8460976 1.7562989 -329.90656 0 Loop time of 0.159365 on 1 procs for 39 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.905259789 -329.906555563 -329.906555563 Force two-norm initial, final = 0.224624 0.0389514 Force max component initial, final = 0.201755 0.00850525 Final line search alpha, max atom move = 7.62939e-06 6.48899e-08 Iterations, force evaluations = 39 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10279 | 0.10279 | 0.10279 | 0.0 | 64.50 Neigh | 0.031676 | 0.031676 | 0.031676 | 0.0 | 19.88 Comm | 0.018326 | 0.018326 | 0.018326 | 0.0 | 11.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.04 Other | | 0.00648 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42615 -329.90243 -329.90243 29.018583 13.455614 14.141807 59.458327 -329.90243 0 42641 -329.90304 -329.90304 40.535422 47.614719 36.696645 37.294901 -329.90304 0 Loop time of 0.113149 on 1 procs for 26 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.902429442 -329.903043925 -329.903043925 Force two-norm initial, final = 0.0925621 0.104641 Force max component initial, final = 0.0738684 0.0591554 Final line search alpha, max atom move = 9.3654e-07 5.54014e-08 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09375 | 0.09375 | 0.09375 | 0.0 | 82.85 Neigh | 0.013297 | 0.013297 | 0.013297 | 0.0 | 11.75 Comm | 0.0021191 | 0.0021191 | 0.0021191 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.05 Other | | 0.003932 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 30 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 : 42641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42641 -329.9093 -329.9093 14.769813 52.627516 27.469801 -35.787879 -329.9093 0 42650 -329.90944 -329.90944 -8.8962415 -5.8965736 -8.0266952 -12.765456 -329.90944 0 Loop time of 0.0588028 on 1 procs for 9 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.909300427 -329.909443671 -329.909443671 Force two-norm initial, final = 0.100092 0.0287249 Force max component initial, final = 0.0653822 0.0158603 Final line search alpha, max atom move = 1.27892e-05 2.02841e-07 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050286 | 0.050286 | 0.050286 | 0.0 | 85.52 Neigh | 0.0052543 | 0.0052543 | 0.0052543 | 0.0 | 8.94 Comm | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Other | | 0.00221 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 42650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42650 -329.92546 -329.92546 -79.391197 -0.49301921 -31.884895 -205.79568 -329.92546 0 42667 -329.92595 -329.92595 17.353017 13.646202 23.191227 15.221621 -329.92595 0 Loop time of 0.078506 on 1 procs for 17 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.925463244 -329.925946775 -329.925946775 Force two-norm initial, final = 0.267935 0.0460005 Force max component initial, final = 0.255677 0.0288092 Final line search alpha, max atom move = 4.96747e-06 1.43109e-07 Iterations, force evaluations = 17 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057122 | 0.057122 | 0.057122 | 0.0 | 72.76 Neigh | 0.0081928 | 0.0081928 | 0.0081928 | 0.0 | 10.44 Comm | 0.0014496 | 0.0014496 | 0.0014496 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.04 Other | | 0.01171 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 42667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42667 -329.95152 -329.95152 -86.744533 27.478678 -9.4722899 -278.23999 -329.95152 0 42692 -329.95246 -329.95246 27.589309 4.6058728 42.749167 35.412886 -329.95246 0 Loop time of 0.0678179 on 1 procs for 25 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.951518125 -329.952456663 -329.952456663 Force two-norm initial, final = 0.361933 0.0715127 Force max component initial, final = 0.345638 0.0530966 Final line search alpha, max atom move = 2.24903e-06 1.19416e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048395 | 0.048395 | 0.048395 | 0.0 | 71.36 Neigh | 0.014606 | 0.014606 | 0.014606 | 0.0 | 21.54 Comm | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.05 Other | | 0.003091 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42692 -329.98725 -329.98725 -100.83313 29.300161 7.6925661 -339.49212 -329.98725 0 42700 -329.98824 -329.98824 -90.131802 -31.693151 -58.324815 -180.37744 -329.98824 0 42720 -329.98871 -329.98871 72.147189 55.41895 47.268565 113.75405 -329.98871 0 Loop time of 0.060611 on 1 procs for 28 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.987247353 -329.988705051 -329.988705051 Force two-norm initial, final = 0.440388 0.169861 Force max component initial, final = 0.421661 0.141299 Final line search alpha, max atom move = 4.02116e-07 5.68186e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042242 | 0.042242 | 0.042242 | 0.0 | 69.69 Neigh | 0.013023 | 0.013023 | 0.013023 | 0.0 | 21.49 Comm | 0.0019634 | 0.0019634 | 0.0019634 | 0.0 | 3.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.05 Other | | 0.003331 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 32 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 : 42720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42720 -330.03257 -330.03257 -77.871456 84.898999 13.205734 -331.7191 -330.03257 0 42733 -330.03413 -330.03413 58.541002 11.167768 22.417115 142.03812 -330.03413 0 Loop time of 0.0752819 on 1 procs for 13 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.032570509 -330.03413441 -330.03413441 Force two-norm initial, final = 0.449 0.184376 Force max component initial, final = 0.411914 0.17641 Final line search alpha, max atom move = 2.1624e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047837 | 0.047837 | 0.047837 | 0.0 | 63.54 Neigh | 0.015386 | 0.015386 | 0.015386 | 0.0 | 20.44 Comm | 0.0092041 | 0.0092041 | 0.0092041 | 0.0 | 12.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.05 Other | | 0.002821 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42733 -330.0852 -330.0852 -109.37989 38.768895 -10.433985 -356.47459 -330.0852 0 42763 -330.08874 -330.08874 24.076309 41.526396 38.756173 -8.053643 -330.08874 0 Loop time of 0.110005 on 1 procs for 30 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.085198968 -330.088740731 -330.088740731 Force two-norm initial, final = 0.482303 0.077521 Force max component initial, final = 0.442572 0.0515432 Final line search alpha, max atom move = 1.90082e-06 9.79744e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077577 | 0.077577 | 0.077577 | 0.0 | 70.52 Neigh | 0.014095 | 0.014095 | 0.014095 | 0.0 | 12.81 Comm | 0.0020046 | 0.0020046 | 0.0020046 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.03 Other | | 0.01629 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42763 -330.14661 -330.14661 -154.73466 78.994693 4.8092211 -548.00789 -330.14661 0 42800 -330.15103 -330.15103 51.804925 29.640724 73.03656 52.73749 -330.15103 0 42829 -330.15141 -330.15141 19.752902 4.9140309 83.076347 -28.731672 -330.15141 0 Loop time of 0.195928 on 1 procs for 66 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.146605204 -330.151411623 -330.151411623 Force two-norm initial, final = 0.713327 0.111331 Force max component initial, final = 0.68023 0.103101 Final line search alpha, max atom move = 6.55555e-07 6.75884e-08 Iterations, force evaluations = 66 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15141 | 0.15141 | 0.15141 | 0.0 | 77.28 Neigh | 0.02996 | 0.02996 | 0.02996 | 0.0 | 15.29 Comm | 0.0036066 | 0.0036066 | 0.0036066 | 0.0 | 1.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Other | | 0.01085 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 42829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42829 -330.21403 -330.21403 -157.54891 70.441136 45.991491 -589.07935 -330.21403 0 42839 -330.21652 -330.21652 43.914122 27.926072 12.912252 90.904043 -330.21652 0 Loop time of 0.059484 on 1 procs for 10 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.214025172 -330.216519511 -330.216519511 Force two-norm initial, final = 0.760955 0.136105 Force max component initial, final = 0.731034 0.112845 Final line search alpha, max atom move = 3.38047e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050464 | 0.050464 | 0.050464 | 0.0 | 84.84 Neigh | 0.0057468 | 0.0057468 | 0.0057468 | 0.0 | 9.66 Comm | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.07 Other | | 0.002146 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 42839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42839 -330.27651 -330.27651 -122.27785 101.60409 -26.321118 -442.11653 -330.27651 0 42875 -330.28282 -330.28282 16.408581 40.845133 2.9434114 5.4371979 -330.28282 0 Loop time of 0.112692 on 1 procs for 36 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.276511958 -330.282818758 -330.282818758 Force two-norm initial, final = 0.598825 0.0653397 Force max component initial, final = 0.548523 0.0506556 Final line search alpha, max atom move = 2.51224e-06 1.27259e-07 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046097 | 0.046097 | 0.046097 | 0.0 | 40.91 Neigh | 0.059953 | 0.059953 | 0.059953 | 0.0 | 53.20 Comm | 0.0024292 | 0.0024292 | 0.0024292 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.04 Other | | 0.004168 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 37 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 : 42875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42875 -330.33895 -330.33895 -148.00394 93.269705 -37.023971 -500.25754 -330.33895 0 42900 -330.34167 -330.34167 -55.594674 248.51612 -144.71287 -270.58727 -330.34167 0 42915 -330.34289 -330.34289 -0.53364201 22.400741 -31.567244 7.565577 -330.34289 0 Loop time of 0.125936 on 1 procs for 40 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.33895333 -330.342893046 -330.342893046 Force two-norm initial, final = 0.651149 0.0706688 Force max component initial, final = 0.620531 0.0391494 Final line search alpha, max atom move = 1.94879e-06 7.62939e-08 Iterations, force evaluations = 40 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085614 | 0.085614 | 0.085614 | 0.0 | 67.98 Neigh | 0.014141 | 0.014141 | 0.014141 | 0.0 | 11.23 Comm | 0.0022187 | 0.0022187 | 0.0022187 | 0.0 | 1.76 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.04 Other | | 0.02389 | | | 18.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 42915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42915 -330.38898 -330.38898 -153.59906 27.482376 -61.894428 -426.38511 -330.38898 0 42925 -330.39003 -330.39003 63.023384 87.854107 49.563942 51.652103 -330.39003 0 Loop time of 0.0228851 on 1 procs for 10 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.388979731 -330.390031707 -330.390031707 Force two-norm initial, final = 0.548641 0.149119 Force max component initial, final = 0.528799 0.108918 Final line search alpha, max atom move = 3.0294e-07 3.29956e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019101 | 0.019101 | 0.019101 | 0.0 | 83.47 Neigh | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 6.49 Comm | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.00164 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42925 -330.41914 -330.41914 -52.142309 50.237604 41.332733 -247.99726 -330.41914 0 42938 -330.4212 -330.4212 48.34225 43.236946 41.347919 60.441884 -330.4212 0 Loop time of 0.03071 on 1 procs for 13 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.419136131 -330.421195992 -330.421195992 Force two-norm initial, final = 0.343188 0.128105 Force max component initial, final = 0.307495 0.0749529 Final line search alpha, max atom move = 3.8577e-07 2.89146e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021553 | 0.021553 | 0.021553 | 0.0 | 70.18 Neigh | 0.0061748 | 0.0061748 | 0.0061748 | 0.0 | 20.11 Comm | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.14 Other | | 0.00191 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 15 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 : 42938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42938 -330.4315 -330.4315 -9.173541 -15.143881 67.393004 -79.769746 -330.4315 0 42949 -330.43224 -330.43224 28.500754 35.313006 23.371993 26.817264 -330.43224 0 Loop time of 0.0307641 on 1 procs for 11 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431499336 -330.432242132 -330.432242132 Force two-norm initial, final = 0.166499 0.086804 Force max component initial, final = 0.0988961 0.0437788 Final line search alpha, max atom move = 8.71357e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024785 | 0.024785 | 0.024785 | 0.0 | 80.56 Neigh | 0.002574 | 0.002574 | 0.002574 | 0.0 | 8.37 Comm | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.12 Other | | 0.002455 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42949 -330.42207 -330.42207 38.409916 -35.228177 86.404184 64.053741 -330.42207 0 42958 -330.42249 -330.42249 4.4561954 31.161874 -8.5760416 -9.217246 -330.42249 0 Loop time of 0.0283511 on 1 procs for 9 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422066844 -330.422490038 -330.422490038 Force two-norm initial, final = 0.15836 0.0644908 Force max component initial, final = 0.107116 0.038638 Final line search alpha, max atom move = 1.97459e-06 7.62939e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021347 | 0.021347 | 0.021347 | 0.0 | 75.29 Neigh | 0.00403 | 0.00403 | 0.00403 | 0.0 | 14.21 Comm | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002098 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42958 -330.39331 -330.39331 70.404821 -57.082342 79.382118 188.91469 -330.39331 0 42967 -330.39379 -330.39379 41.696637 45.950839 56.786175 22.352896 -330.39379 0 Loop time of 0.032141 on 1 procs for 9 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.393313449 -330.393789854 -330.393789854 Force two-norm initial, final = 0.273649 0.103976 Force max component initial, final = 0.234207 0.0704003 Final line search alpha, max atom move = 8.80689e-07 6.20008e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022303 | 0.022303 | 0.022303 | 0.0 | 69.39 Neigh | 0.0064168 | 0.0064168 | 0.0064168 | 0.0 | 19.96 Comm | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002275 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42967 -330.34922 -330.34922 146.76786 -64.103405 154.07193 350.33507 -330.34922 0 42982 -330.3504 -330.3504 7.38278 28.112925 -3.2507609 -2.7138242 -330.3504 0 Loop time of 0.0320151 on 1 procs for 15 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.349222295 -330.350401356 -330.350401356 Force two-norm initial, final = 0.493904 0.0518674 Force max component initial, final = 0.434343 0.0348678 Final line search alpha, max atom move = 3.12965e-06 1.09124e-07 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022021 | 0.022021 | 0.022021 | 0.0 | 68.78 Neigh | 0.006835 | 0.006835 | 0.006835 | 0.0 | 21.35 Comm | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.001982 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42982 -330.29535 -330.29535 142.39155 -86.13811 90.799649 422.51312 -330.29535 0 43000 -330.2977 -330.2977 112.9589 14.511094 275.59109 48.774514 -330.2977 0 43010 -330.29804 -330.29804 8.0699879 5.1640715 2.2065326 16.83936 -330.29804 0 Loop time of 0.0525372 on 1 procs for 28 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.295353374 -330.298038471 -330.298038471 Force two-norm initial, final = 0.575541 0.0333564 Force max component initial, final = 0.523906 0.0208773 Final line search alpha, max atom move = 8.07428e-06 1.68569e-07 Iterations, force evaluations = 28 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034035 | 0.034035 | 0.034035 | 0.0 | 64.78 Neigh | 0.013138 | 0.013138 | 0.013138 | 0.0 | 25.01 Comm | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 3.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003346 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43010 -330.23984 -330.23984 164.03991 -84.47502 82.113218 494.48153 -330.23984 0 43047 -330.24262 -330.24262 60.609209 6.0270892 83.496231 92.304308 -330.24262 0 Loop time of 0.067843 on 1 procs for 37 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.239844572 -330.242617608 -330.242617608 Force two-norm initial, final = 0.656127 0.155918 Force max component initial, final = 0.613242 0.114453 Final line search alpha, max atom move = 3.69136e-07 4.22486e-08 Iterations, force evaluations = 37 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043205 | 0.043205 | 0.043205 | 0.0 | 63.68 Neigh | 0.017842 | 0.017842 | 0.017842 | 0.0 | 26.30 Comm | 0.0024853 | 0.0024853 | 0.0024853 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.07 Other | | 0.004264 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43047 -330.18713 -330.18713 223.62459 -55.398648 146.69312 579.57929 -330.18713 0 43063 -330.18906 -330.18906 23.978664 26.535886 -5.4510779 50.851185 -330.18906 0 Loop time of 0.04018 on 1 procs for 16 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.187125203 -330.189058016 -330.189058016 Force two-norm initial, final = 0.762103 0.0796793 Force max component initial, final = 0.71888 0.0630627 Final line search alpha, max atom move = 1.20981e-06 7.62939e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026439 | 0.026439 | 0.026439 | 0.0 | 65.80 Neigh | 0.0097649 | 0.0097649 | 0.0097649 | 0.0 | 24.30 Comm | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.002516 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 21 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 : 43063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43063 -330.13844 -330.13844 179.08449 -25.987997 42.043703 521.19776 -330.13844 0 43100 -330.14188 -330.14188 35.535589 70.595505 -16.173553 52.184815 -330.14188 0 43102 -330.14188 -330.14188 6.2331145 17.68236 -11.736813 12.753796 -330.14188 0 Loop time of 0.0726359 on 1 procs for 39 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.138436257 -330.141875958 -330.141875958 Force two-norm initial, final = 0.675114 0.0450424 Force max component initial, final = 0.646612 0.0219444 Final line search alpha, max atom move = 3.47669e-06 7.62939e-08 Iterations, force evaluations = 39 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047454 | 0.047454 | 0.047454 | 0.0 | 65.33 Neigh | 0.017452 | 0.017452 | 0.017452 | 0.0 | 24.03 Comm | 0.002635 | 0.002635 | 0.002635 | 0.0 | 3.63 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.07 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.06 Other | | 0.004999 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 43102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43102 -330.10005 -330.10005 137.57321 -28.292381 19.511823 421.50019 -330.10005 0 43148 -330.10256 -330.10256 37.403478 18.831064 65.558656 27.820713 -330.10256 0 Loop time of 0.0772719 on 1 procs for 46 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.100052569 -330.102555766 -330.102555766 Force two-norm initial, final = 0.547554 0.0924806 Force max component initial, final = 0.523038 0.0813726 Final line search alpha, max atom move = 9.01636e-07 7.33685e-08 Iterations, force evaluations = 46 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048377 | 0.048377 | 0.048377 | 0.0 | 62.61 Neigh | 0.021327 | 0.021327 | 0.021327 | 0.0 | 27.60 Comm | 0.0028434 | 0.0028434 | 0.0028434 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.08 Other | | 0.004661 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 52 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 : 43148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43148 -330.07076 -330.07076 140.52757 -17.4831 84.066799 354.99902 -330.07076 0 43193 -330.07221 -330.07221 14.135117 4.2891616 6.3685871 31.747603 -330.07221 0 Loop time of 0.12886 on 1 procs for 45 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.070758481 -330.072210958 -330.072210958 Force two-norm initial, final = 0.4659 0.0466824 Force max component initial, final = 0.440581 0.039399 Final line search alpha, max atom move = 3.51735e-06 1.3858e-07 Iterations, force evaluations = 45 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082803 | 0.082803 | 0.082803 | 0.0 | 64.26 Neigh | 0.031491 | 0.031491 | 0.031491 | 0.0 | 24.44 Comm | 0.0024133 | 0.0024133 | 0.0024133 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.04 Other | | 0.0121 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 40 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 : 43193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43193 -330.0512 -330.0512 85.877682 -17.89397 16.06981 259.45721 -330.0512 0 43200 -330.05159 -330.05159 -26.066792 11.973413 1.0042989 -91.178088 -330.05159 0 43209 -330.05163 -330.05163 15.112192 12.229754 10.529402 22.57742 -330.05163 0 Loop time of 0.0915141 on 1 procs for 16 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.051204781 -330.051627415 -330.051627415 Force two-norm initial, final = 0.33351 0.041181 Force max component initial, final = 0.322059 0.0280223 Final line search alpha, max atom move = 5.44523e-06 1.52588e-07 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053329 | 0.053329 | 0.053329 | 0.0 | 58.27 Neigh | 0.033791 | 0.033791 | 0.033791 | 0.0 | 36.92 Comm | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 1.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.04 Other | | 0.002831 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43209 -330.04178 -330.04178 54.357325 5.1064664 15.028061 142.93745 -330.04178 0 43212 -330.04178 -330.04178 48.199978 0.64639319 10.245102 133.70844 -330.04178 0 Loop time of 0.048507 on 1 procs for 3 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.041782948 -330.041783936 -330.041783936 Force two-norm initial, final = 0.184854 0.173233 Force max component initial, final = 0.177442 0.165985 Final line search alpha, max atom move = 2.29822e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028502 | 0.028502 | 0.028502 | 0.0 | 58.76 Neigh | 0.002171 | 0.002171 | 0.002171 | 0.0 | 4.48 Comm | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.01714 | | | 35.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43212 -330.04366 -330.04366 54.586042 10.619424 11.92404 141.21466 -330.04366 0 43213 -330.04366 -330.04366 54.586042 10.619424 11.92404 141.21466 -330.04366 0 Loop time of 0.0452628 on 1 procs for 1 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.043662282 -330.043662282 -330.043662282 Force two-norm initial, final = 0.182825 0.182825 Force max component initial, final = 0.175304 0.175304 Final line search alpha, max atom move = 2.17605e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032742 | 0.032742 | 0.032742 | 0.0 | 72.34 Neigh | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 2.61 Comm | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.05 Other | | 0.0107 | | | 23.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43213 -330.05713 -330.05713 27.284224 36.49437 10.676893 34.68141 -330.05713 0 43214 -330.05713 -330.05713 27.284224 36.49437 10.676893 34.68141 -330.05713 0 Loop time of 0.0222011 on 1 procs for 1 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.057127509 -330.057127509 -330.057127509 Force two-norm initial, final = 0.0684049 0.0684049 Force max component initial, final = 0.0453041 0.0453041 Final line search alpha, max atom move = 1.68404e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015934 | 0.015934 | 0.015934 | 0.0 | 71.77 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 3.24 Comm | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.06 Other | | 0.005069 | | | 22.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43214 -330.08072 -330.08072 -33.577682 73.141939 3.7894719 -177.66446 -330.08072 0 43230 -330.08108 -330.08108 19.138967 15.199718 -5.4122843 47.629467 -330.08108 0 Loop time of 0.058012 on 1 procs for 16 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.080718573 -330.081075805 -330.081075805 Force two-norm initial, final = 0.249116 0.0647604 Force max component initial, final = 0.220553 0.0591341 Final line search alpha, max atom move = 2.63085e-06 1.55573e-07 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040513 | 0.040513 | 0.040513 | 0.0 | 69.83 Neigh | 0.0052891 | 0.0052891 | 0.0052891 | 0.0 | 9.12 Comm | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.01106 | | | 19.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 43230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43230 -330.11333 -330.11333 -71.889173 58.769986 -21.068434 -253.36907 -330.11333 0 43237 -330.11403 -330.11403 93.52427 72.958321 102.38929 105.2252 -330.11403 0 Loop time of 0.055644 on 1 procs for 7 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.113333038 -330.114026652 -330.114026652 Force two-norm initial, final = 0.34132 0.207055 Force max component initial, final = 0.31451 0.130625 Final line search alpha, max atom move = 2.17537e-07 2.84158e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050113 | 0.050113 | 0.050113 | 0.0 | 90.06 Neigh | 0.0029819 | 0.0029819 | 0.0029819 | 0.0 | 5.36 Comm | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Other | | 0.001731 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43237 -330.15308 -330.15308 -22.358915 118.67361 75.722051 -261.4724 -330.15308 0 43239 -330.15319 -330.15319 52.667616 45.287576 40.689427 72.025845 -330.15319 0 Loop time of 0.0415571 on 1 procs for 2 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.153078049 -330.153188483 -330.153188483 Force two-norm initial, final = 0.398091 0.189487 Force max component initial, final = 0.32451 0.0894101 Final line search alpha, max atom move = 2.28187e-07 2.04023e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038947 | 0.038947 | 0.038947 | 0.0 | 93.72 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 1.82 Comm | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.04 Other | | 0.001323 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43239 -330.19563 -330.19563 -79.830725 85.334966 3.0300284 -327.85717 -330.19563 0 43267 -330.20316 -330.20316 9.1867103 -0.11574712 0.90102419 26.774854 -330.20316 0 Loop time of 0.097892 on 1 procs for 28 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.195629131 -330.203160171 -330.203160171 Force two-norm initial, final = 0.50553 0.046437 Force max component initial, final = 0.406867 0.0332293 Final line search alpha, max atom move = 5.26257e-06 1.74872e-07 Iterations, force evaluations = 28 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081076 | 0.081076 | 0.081076 | 0.0 | 82.82 Neigh | 0.010984 | 0.010984 | 0.010984 | 0.0 | 11.22 Comm | 0.0019636 | 0.0019636 | 0.0019636 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.05 Other | | 0.003822 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 43267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43267 -330.25401 -330.25401 -143.63071 51.121058 -54.231048 -427.78215 -330.25401 0 43277 -330.25521 -330.25521 54.264414 78.581209 36.699722 47.51231 -330.25521 0 Loop time of 0.055634 on 1 procs for 10 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.254013293 -330.255211847 -330.255211847 Force two-norm initial, final = 0.556147 0.133319 Force max component initial, final = 0.530781 0.0974706 Final line search alpha, max atom move = 3.48578e-07 3.39761e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047304 | 0.047304 | 0.047304 | 0.0 | 85.03 Neigh | 0.0051868 | 0.0051868 | 0.0051868 | 0.0 | 9.32 Comm | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.05 Other | | 0.002101 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 43277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43277 -330.30548 -330.30548 -93.761338 141.91475 -30.152238 -393.04653 -330.30548 0 43300 -330.30953 -330.30953 -236.74335 -31.543293 -234.68189 -444.00486 -330.30953 0 43304 -330.30982 -330.30982 79.931468 102.61948 32.717201 104.45772 -330.30982 0 Loop time of 0.1048 on 1 procs for 27 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.305475633 -330.30982069 -330.30982069 Force two-norm initial, final = 0.553441 0.192484 Force max component initial, final = 0.487578 0.129598 Final line search alpha, max atom move = 2.94348e-07 3.8147e-08 Iterations, force evaluations = 27 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059489 | 0.059489 | 0.059489 | 0.0 | 56.76 Neigh | 0.039396 | 0.039396 | 0.039396 | 0.0 | 37.59 Comm | 0.0019226 | 0.0019226 | 0.0019226 | 0.0 | 1.83 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.04 Other | | 0.003928 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43304 -330.35869 -330.35869 -58.068753 190.93962 -49.947292 -315.19859 -330.35869 0 43349 -330.36116 -330.36116 39.571506 8.3985047 53.396304 56.919709 -330.36116 0 Loop time of 0.079216 on 1 procs for 45 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.35869177 -330.361155663 -330.361155663 Force two-norm initial, final = 0.484195 0.107923 Force max component initial, final = 0.390925 0.0706076 Final line search alpha, max atom move = 9.71351e-07 6.85848e-08 Iterations, force evaluations = 45 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0499 | 0.0499 | 0.0499 | 0.0 | 62.99 Neigh | 0.020762 | 0.020762 | 0.020762 | 0.0 | 26.21 Comm | 0.0030301 | 0.0030301 | 0.0030301 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.005458 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 46 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 : 43349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43349 -330.40089 -330.40089 -77.267683 93.414892 -34.4088 -290.80914 -330.40089 0 43357 -330.40209 -330.40209 106.86981 79.516521 106.1652 134.92771 -330.40209 0 Loop time of 0.025924 on 1 procs for 8 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.400887245 -330.402086072 -330.402086072 Force two-norm initial, final = 0.407312 0.240217 Force max component initial, final = 0.360635 0.167345 Final line search alpha, max atom move = 1.13977e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019258 | 0.019258 | 0.019258 | 0.0 | 74.29 Neigh | 0.0039134 | 0.0039134 | 0.0039134 | 0.0 | 15.10 Comm | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.001846 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 43357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43357 -330.42729 -330.42729 22.575721 142.2361 26.276977 -100.78591 -330.42729 0 43372 -330.42893 -330.42893 10.844029 31.299238 3.5187383 -2.2858905 -330.42893 0 Loop time of 0.0350862 on 1 procs for 15 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.427287565 -330.428929545 -330.428929545 Force two-norm initial, final = 0.248299 0.0702727 Force max component initial, final = 0.176354 0.0388016 Final line search alpha, max atom move = 2.3573e-06 9.14669e-08 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0258 | 0.0258 | 0.0258 | 0.0 | 73.53 Neigh | 0.0054471 | 0.0054471 | 0.0054471 | 0.0 | 15.53 Comm | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002662 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43372 -330.43619 -330.43619 -22.962207 77.87013 -53.960957 -92.795796 -330.43619 0 43374 -330.4362 -330.4362 59.081372 69.83916 45.126808 62.278149 -330.4362 0 Loop time of 0.0141158 on 1 procs for 2 steps with 116 atoms 113.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436192275 -330.436197957 -330.436197957 Force two-norm initial, final = 0.182079 0.150562 Force max component initial, final = 0.115055 0.0865769 Final line search alpha, max atom move = 5.18073e-07 4.48531e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011929 | 0.011929 | 0.011929 | 0.0 | 84.51 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 5.12 Comm | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.14 Other | | 0.001052 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43374 -330.42305 -330.42305 90.385748 104.80994 22.026031 144.32127 -330.42305 0 43375 -330.42305 -330.42305 90.385748 104.80994 22.026031 144.32127 -330.42305 0 Loop time of 0.01402 on 1 procs for 1 steps with 116 atoms 114.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.423048004 -330.423048004 -330.423048004 Force two-norm initial, final = 0.228282 0.228282 Force max component initial, final = 0.178925 0.178925 Final line search alpha, max atom move = 2.132e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011857 | 0.011857 | 0.011857 | 0.0 | 84.57 Neigh | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 5.01 Comm | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.09 Other | | 0.001047 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43375 -330.38932 -330.38932 182.97311 118.04205 31.419982 399.4573 -330.38932 0 43390 -330.38996 -330.38996 47.652552 90.505083 1.2537763 51.198796 -330.38996 0 Loop time of 0.032017 on 1 procs for 15 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.389316748 -330.389960396 -330.389960396 Force two-norm initial, final = 0.523931 0.131574 Force max component initial, final = 0.495236 0.11223 Final line search alpha, max atom move = 6.79798e-07 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024101 | 0.024101 | 0.024101 | 0.0 | 75.28 Neigh | 0.004523 | 0.004523 | 0.004523 | 0.0 | 14.13 Comm | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.002324 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 12 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 : 43390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43390 -330.33795 -330.33795 182.1354 59.622428 33.658098 453.12566 -330.33795 0 43400 -330.33957 -330.33957 83.568726 30.68795 22.609973 197.40825 -330.33957 0 43409 -330.33985 -330.33985 50.003288 98.054402 16.815786 35.139675 -330.33985 0 Loop time of 0.042886 on 1 procs for 19 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.337952318 -330.339848096 -330.339848096 Force two-norm initial, final = 0.590959 0.132481 Force max component initial, final = 0.561849 0.12162 Final line search alpha, max atom move = 4.8998e-07 5.95912e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027601 | 0.027601 | 0.027601 | 0.0 | 64.36 Neigh | 0.010787 | 0.010787 | 0.010787 | 0.0 | 25.15 Comm | 0.001595 | 0.001595 | 0.001595 | 0.0 | 3.72 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.002847 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 22 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 : 43409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43409 -330.27497 -330.27497 205.49488 17.081566 59.893025 539.51005 -330.27497 0 43436 -330.27779 -330.27779 28.555691 31.807118 40.588707 13.271247 -330.27779 0 Loop time of 0.056154 on 1 procs for 27 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.274966271 -330.277794295 -330.277794295 Force two-norm initial, final = 0.698211 0.0727513 Force max component initial, final = 0.66906 0.050347 Final line search alpha, max atom move = 1.70741e-06 8.59632e-08 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035434 | 0.035434 | 0.035434 | 0.0 | 63.10 Neigh | 0.014827 | 0.014827 | 0.014827 | 0.0 | 26.40 Comm | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003705 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 32 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 : 43436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43436 -330.20548 -330.20548 197.10388 -76.817657 84.917132 583.21216 -330.20548 0 43476 -330.20969 -330.20969 24.704625 -2.4117922 10.005415 66.520252 -330.20969 0 Loop time of 0.0689499 on 1 procs for 40 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.205477185 -330.209693524 -330.209693524 Force two-norm initial, final = 0.7709 0.0856933 Force max component initial, final = 0.723401 0.082497 Final line search alpha, max atom move = 8.64212e-07 7.12949e-08 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044281 | 0.044281 | 0.044281 | 0.0 | 64.22 Neigh | 0.017429 | 0.017429 | 0.017429 | 0.0 | 25.28 Comm | 0.0026226 | 0.0026226 | 0.0026226 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.004559 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 44 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 : 43476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43476 -330.13716 -330.13716 205.69943 -95.946421 50.704287 662.34044 -330.13716 0 43500 -330.1408 -330.1408 -58.264886 -123.93553 5.8133718 -56.672503 -330.1408 0 43531 -330.14144 -330.14144 66.879196 50.362034 91.761042 58.514512 -330.14144 0 Loop time of 0.0908661 on 1 procs for 55 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.137164068 -330.141440936 -330.141440936 Force two-norm initial, final = 0.86063 0.149811 Force max component initial, final = 0.821723 0.113871 Final line search alpha, max atom move = 4.35124e-07 4.9548e-08 Iterations, force evaluations = 55 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057908 | 0.057908 | 0.057908 | 0.0 | 63.73 Neigh | 0.02338 | 0.02338 | 0.02338 | 0.0 | 25.73 Comm | 0.0034533 | 0.0034533 | 0.0034533 | 0.0 | 3.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.07 Other | | 0.006039 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43531 -330.17539 -330.17539 -39.702121 22.80799 131.58909 -273.50344 -330.17539 0 43545 -330.17654 -330.17654 30.182845 48.192638 -25.558194 67.91409 -330.17654 0 Loop time of 0.032532 on 1 procs for 14 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.175389181 -330.176536439 -330.176536439 Force two-norm initial, final = 0.395275 0.112179 Force max component initial, final = 0.339385 0.0842902 Final line search alpha, max atom move = 9.05134e-07 7.62939e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023431 | 0.023431 | 0.023431 | 0.0 | 72.02 Neigh | 0.0057695 | 0.0057695 | 0.0057695 | 0.0 | 17.73 Comm | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002201 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43545 -330.11289 -330.11289 206.42376 -13.362686 15.444343 617.18962 -330.11289 0 43559 -330.11499 -330.11499 4.9694812 -1.1980992 22.35962 -6.2530773 -330.11499 0 Loop time of 0.033946 on 1 procs for 14 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.112893945 -330.114994135 -330.114994135 Force two-norm initial, final = 0.785533 0.0417563 Force max component initial, final = 0.76578 0.0277529 Final line search alpha, max atom move = 5.46085e-06 1.51554e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023109 | 0.023109 | 0.023109 | 0.0 | 68.08 Neigh | 0.0073695 | 0.0073695 | 0.0073695 | 0.0 | 21.71 Comm | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.002285 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 18 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 : 43559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43559 -330.05697 -330.05697 177.41374 -46.396656 56.831778 521.8061 -330.05697 0 43589 -330.06071 -330.06071 26.044501 26.189212 12.273602 39.670688 -330.06071 0 Loop time of 0.0578179 on 1 procs for 30 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.056969301 -330.060710901 -330.060710901 Force two-norm initial, final = 0.684225 0.0761504 Force max component initial, final = 0.647587 0.0492267 Final line search alpha, max atom move = 1.7786e-06 8.75545e-08 Iterations, force evaluations = 30 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037025 | 0.037025 | 0.037025 | 0.0 | 64.04 Neigh | 0.014717 | 0.014717 | 0.014717 | 0.0 | 25.45 Comm | 0.002454 | 0.002454 | 0.002454 | 0.0 | 4.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.08 Other | | 0.003577 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 34 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 : 43589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43589 -330.01285 -330.01285 177.83637 -10.575432 41.643565 502.44099 -330.01285 0 43600 -330.01458 -330.01458 -37.047951 -4.317794 -12.738482 -94.087576 -330.01458 0 43624 -330.01563 -330.01563 15.092366 14.974651 0.35156821 29.950879 -330.01563 0 Loop time of 0.0637698 on 1 procs for 35 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.012849109 -330.015632937 -330.015632937 Force two-norm initial, final = 0.64958 0.0511236 Force max component initial, final = 0.623686 0.0371739 Final line search alpha, max atom move = 3.94913e-06 1.46804e-07 Iterations, force evaluations = 35 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043575 | 0.043575 | 0.043575 | 0.0 | 68.33 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 20.87 Comm | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 3.56 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.09 Other | | 0.004541 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 34 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 : 43624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43624 -329.97814 -329.97814 143.88807 -11.936575 27.462319 416.13847 -329.97814 0 43637 -329.97976 -329.97976 53.254694 35.530457 54.454706 69.778921 -329.97976 0 Loop time of 0.0351181 on 1 procs for 13 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.978142828 -329.979757607 -329.979757607 Force two-norm initial, final = 0.536047 0.130212 Force max component initial, final = 0.516668 0.0866267 Final line search alpha, max atom move = 6.52634e-07 5.65355e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021519 | 0.021519 | 0.021519 | 0.0 | 61.28 Neigh | 0.01013 | 0.01013 | 0.01013 | 0.0 | 28.84 Comm | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002118 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 22 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 : 43637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43637 -329.9535 -329.9535 154.29613 24.012809 78.645638 360.22994 -329.9535 0 43690 -329.95644 -329.95644 41.429061 60.548473 23.528265 40.210445 -329.95644 0 Loop time of 0.105263 on 1 procs for 53 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.953497279 -329.956438028 -329.956438028 Force two-norm initial, final = 0.465814 0.099319 Force max component initial, final = 0.447322 0.0752041 Final line search alpha, max atom move = 8.27932e-07 6.22639e-08 Iterations, force evaluations = 53 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077255 | 0.077255 | 0.077255 | 0.0 | 73.39 Neigh | 0.019739 | 0.019739 | 0.019739 | 0.0 | 18.75 Comm | 0.0029938 | 0.0029938 | 0.0029938 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.05 Other | | 0.005218 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 52 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 : 43690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43690 -329.94191 -329.94191 106.21673 62.684109 41.363931 214.60216 -329.94191 0 43700 -329.94219 -329.94219 89.130989 82.911203 30.997876 153.48389 -329.94219 0 43711 -329.9423 -329.9423 17.022268 20.142555 41.977466 -11.053218 -329.9423 0 Loop time of 0.0945711 on 1 procs for 21 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.941914139 -329.942299062 -329.942299062 Force two-norm initial, final = 0.288387 0.0621895 Force max component initial, final = 0.266529 0.0521437 Final line search alpha, max atom move = 2.9263e-06 1.52588e-07 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05849 | 0.05849 | 0.05849 | 0.0 | 61.85 Neigh | 0.031301 | 0.031301 | 0.031301 | 0.0 | 33.10 Comm | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 1.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.04 Other | | 0.003066 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 22 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 : 43711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43711 -329.93857 -329.93857 38.561549 26.485406 47.966751 41.232491 -329.93857 0 43712 -329.93857 -329.93857 38.561549 26.485406 47.966751 41.232491 -329.93857 0 Loop time of 0.0369039 on 1 procs for 1 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.93857313 -329.93857313 -329.93857313 Force two-norm initial, final = 0.0878384 0.0878384 Force max component initial, final = 0.0595798 0.0595798 Final line search alpha, max atom move = 1.28053e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034327 | 0.034327 | 0.034327 | 0.0 | 93.02 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 1.98 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Other | | 0.001329 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 43712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43712 -329.94563 -329.94563 13.704219 33.899308 40.406558 -33.193209 -329.94563 0 43715 -329.94563 -329.94563 12.986385 13.450937 14.893572 10.614647 -329.94563 0 Loop time of 0.042582 on 1 procs for 3 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.945627173 -329.9456283 -329.9456283 Force two-norm initial, final = 0.0799973 0.034563 Force max component initial, final = 0.0501892 0.0184989 Final line search alpha, max atom move = 6.4873e-06 1.20008e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03783 | 0.03783 | 0.03783 | 0.0 | 88.84 Neigh | 0.0022418 | 0.0022418 | 0.0022418 | 0.0 | 5.26 Comm | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Other | | 0.001766 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43715 -329.9628 -329.9628 -54.142911 23.397452 -4.3249608 -181.50122 -329.9628 0 43723 -329.96314 -329.96314 -12.616911 -21.749356 -9.7766539 -6.3247239 -329.96314 0 Loop time of 0.0501311 on 1 procs for 8 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.962799806 -329.963139305 -329.963139305 Force two-norm initial, final = 0.238669 0.0429815 Force max component initial, final = 0.225444 0.0270116 Final line search alpha, max atom move = 4.77142e-06 1.28884e-07 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040239 | 0.040239 | 0.040239 | 0.0 | 80.27 Neigh | 0.0073614 | 0.0073614 | 0.0073614 | 0.0 | 14.68 Comm | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.04 Other | | 0.001719 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43723 -329.9896 -329.9896 -111.42897 -3.421677 -36.313159 -294.55209 -329.9896 0 43737 -329.99088 -329.99088 89.354391 73.73976 101.76323 92.560181 -329.99088 0 Loop time of 0.0578799 on 1 procs for 14 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.989597594 -329.990877361 -329.990877361 Force two-norm initial, final = 0.384959 0.197332 Force max component initial, final = 0.365842 0.126367 Final line search alpha, max atom move = 1.99501e-07 2.52103e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048608 | 0.048608 | 0.048608 | 0.0 | 83.98 Neigh | 0.005867 | 0.005867 | 0.005867 | 0.0 | 10.14 Comm | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.06 Other | | 0.002246 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43737 -330.02623 -330.02623 -32.572749 102.71316 72.662128 -273.09354 -330.02623 0 43761 -330.02819 -330.02819 15.667442 11.052528 35.231737 0.71806165 -330.02819 0 Loop time of 0.089319 on 1 procs for 24 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.026232722 -330.028189445 -330.028189445 Force two-norm initial, final = 0.398914 0.0575439 Force max component initial, final = 0.339109 0.0437424 Final line search alpha, max atom move = 3.04952e-06 1.33393e-07 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058299 | 0.058299 | 0.058299 | 0.0 | 65.27 Neigh | 0.026587 | 0.026587 | 0.026587 | 0.0 | 29.77 Comm | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Other | | 0.002709 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43761 -330.07192 -330.07192 -126.89266 44.816179 5.2360336 -430.73018 -330.07192 0 43783 -330.07422 -330.07422 17.921507 1.9871366 18.29362 33.483764 -330.07422 0 Loop time of 0.0786521 on 1 procs for 22 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.071920781 -330.074221823 -330.074221823 Force two-norm initial, final = 0.555136 0.0618688 Force max component initial, final = 0.534797 0.04158 Final line search alpha, max atom move = 2.20753e-06 9.1789e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060764 | 0.060764 | 0.060764 | 0.0 | 77.26 Neigh | 0.01355 | 0.01355 | 0.01355 | 0.0 | 17.23 Comm | 0.001606 | 0.001606 | 0.001606 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.04 Other | | 0.002701 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 26 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 : 43783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43783 -330.1251 -330.1251 -142.50703 35.721349 -13.739766 -449.50268 -330.1251 0 43800 -330.12778 -330.12778 19.191669 -0.30597678 21.962618 35.918367 -330.12778 0 43814 -330.12851 -330.12851 22.154222 18.441965 39.173281 8.8474196 -330.12851 0 Loop time of 0.117912 on 1 procs for 31 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.125104537 -330.128509479 -330.128509479 Force two-norm initial, final = 0.581092 0.0641048 Force max component initial, final = 0.557995 0.0486171 Final line search alpha, max atom move = 2.94743e-06 1.43296e-07 Iterations, force evaluations = 31 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098536 | 0.098536 | 0.098536 | 0.0 | 83.57 Neigh | 0.012777 | 0.012777 | 0.012777 | 0.0 | 10.84 Comm | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 1.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.05 Other | | 0.004338 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43814 -330.18519 -330.18519 -148.13956 62.723629 1.3641228 -508.50644 -330.18519 0 43855 -330.18929 -330.18929 26.338594 28.987299 50.117958 -0.089474031 -330.18929 0 Loop time of 0.146018 on 1 procs for 41 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.185187307 -330.189289421 -330.189289421 Force two-norm initial, final = 0.657249 0.0802579 Force max component initial, final = 0.631102 0.0621865 Final line search alpha, max atom move = 1.68604e-06 1.04849e-07 Iterations, force evaluations = 41 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091473 | 0.091473 | 0.091473 | 0.0 | 62.64 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 10.00 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 12.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.04 Other | | 0.02111 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 43855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43855 -330.24908 -330.24908 -141.34303 99.657086 4.2064684 -527.89264 -330.24908 0 43879 -330.25171 -330.25171 11.086982 -29.725512 37.735392 25.251066 -330.25171 0 Loop time of 0.112361 on 1 procs for 24 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.249076741 -330.25170788 -330.25170788 Force two-norm initial, final = 0.686977 0.0903937 Force max component initial, final = 0.655012 0.0468138 Final line search alpha, max atom move = 8.14865e-07 3.8147e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079731 | 0.079731 | 0.079731 | 0.0 | 70.96 Neigh | 0.026956 | 0.026956 | 0.026956 | 0.0 | 23.99 Comm | 0.0018878 | 0.0018878 | 0.0018878 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.04 Other | | 0.003738 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 27 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 : 43879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43879 -330.3093 -330.3093 -147.72255 50.98319 -14.593226 -479.55762 -330.3093 0 43900 -330.31162 -330.31162 -51.943353 -56.9637 41.293161 -140.15952 -330.31162 0 43929 -330.31347 -330.31347 1.0350897 11.278496 -5.6381639 -2.5350633 -330.31347 0 Loop time of 0.177382 on 1 procs for 50 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.309298736 -330.313469204 -330.313469204 Force two-norm initial, final = 0.614951 0.0396873 Force max component initial, final = 0.594921 0.0139868 Final line search alpha, max atom move = 5.45471e-06 7.62939e-08 Iterations, force evaluations = 50 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10673 | 0.10673 | 0.10673 | 0.0 | 60.17 Neigh | 0.045143 | 0.045143 | 0.045143 | 0.0 | 25.45 Comm | 0.0030625 | 0.0030625 | 0.0030625 | 0.0 | 1.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.04 Other | | 0.02235 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43929 -330.36329 -330.36329 -148.77777 65.955239 -59.046526 -453.24201 -330.36329 0 43939 -330.36507 -330.36507 38.744764 44.061256 19.787672 52.385366 -330.36507 0 Loop time of 0.0676599 on 1 procs for 10 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.363286726 -330.365070473 -330.365070473 Force two-norm initial, final = 0.597539 0.106595 Force max component initial, final = 0.562173 0.0649881 Final line search alpha, max atom move = 9.29753e-07 6.04229e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031463 | 0.031463 | 0.031463 | 0.0 | 46.50 Neigh | 0.020372 | 0.020372 | 0.020372 | 0.0 | 30.11 Comm | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.0147 | | | 21.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43939 -330.40108 -330.40108 -86.750361 55.975836 -22.013181 -294.21374 -330.40108 0 43967 -330.40489 -330.40489 43.9872 56.493389 67.408373 8.059836 -330.40489 0 Loop time of 0.104593 on 1 procs for 28 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.401082689 -330.404892555 -330.404892555 Force two-norm initial, final = 0.406243 0.130731 Force max component initial, final = 0.36485 0.0835856 Final line search alpha, max atom move = 4.52937e-07 3.7859e-08 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086688 | 0.086688 | 0.086688 | 0.0 | 82.88 Neigh | 0.011438 | 0.011438 | 0.011438 | 0.0 | 10.94 Comm | 0.0020943 | 0.0020943 | 0.0020943 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.05 Other | | 0.00432 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43967 -330.42475 -330.42475 -39.677403 38.087083 50.361493 -207.48078 -330.42475 0 43969 -330.42479 -330.42479 82.247497 88.730814 88.427031 69.584647 -330.42479 0 Loop time of 0.033447 on 1 procs for 2 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.424747446 -330.424789415 -330.424789415 Force two-norm initial, final = 0.296671 0.217017 Force max component initial, final = 0.257254 0.109999 Final line search alpha, max atom move = 1.37062e-07 1.50767e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030545 | 0.030545 | 0.030545 | 0.0 | 91.32 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 3.19 Comm | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.06 Other | | 0.001297 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43969 -330.42471 -330.42471 62.718929 56.132749 106.31328 25.71076 -330.42471 0 43970 -330.42471 -330.42471 62.718929 56.132749 106.31328 25.71076 -330.42471 0 Loop time of 0.031872 on 1 procs for 1 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.424709756 -330.424709756 -330.424709756 Force two-norm initial, final = 0.19998 0.19998 Force max component initial, final = 0.131801 0.131801 Final line search alpha, max atom move = 2.89428e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029491 | 0.029491 | 0.029491 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.001849 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43970 -330.40503 -330.40503 106.45955 9.904097 157.74602 151.72854 -330.40503 0 43986 -330.40595 -330.40595 39.597691 49.611999 25.304565 43.876509 -330.40595 0 Loop time of 0.0835459 on 1 procs for 16 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.405027487 -330.405948745 -330.405948745 Force two-norm initial, final = 0.28376 0.10651 Force max component initial, final = 0.195565 0.0615156 Final line search alpha, max atom move = 8.79683e-07 5.41142e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072894 | 0.072894 | 0.072894 | 0.0 | 87.25 Neigh | 0.0064943 | 0.0064943 | 0.0064943 | 0.0 | 7.77 Comm | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.04 Other | | 0.002831 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43986 -330.36639 -330.36639 134.73184 -28.720539 102.78053 330.13552 -330.36639 0 44000 -330.36819 -330.36819 -17.197878 -1.4051474 -41.476618 -8.7118676 -330.36819 0 44002 -330.36819 -330.36819 20.133909 28.719561 3.8116187 27.870548 -330.36819 0 Loop time of 0.087733 on 1 procs for 16 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.366393878 -330.368193465 -330.368193465 Force two-norm initial, final = 0.454204 0.0577528 Force max component initial, final = 0.409303 0.0356176 Final line search alpha, max atom move = 2.33901e-06 8.33099e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075673 | 0.075673 | 0.075673 | 0.0 | 86.25 Neigh | 0.0070667 | 0.0070667 | 0.0070667 | 0.0 | 8.05 Comm | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 1.78 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.05 Other | | 0.00337 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44002 -330.31535 -330.31535 145.21745 -77.514127 86.741227 426.42526 -330.31535 0 44023 -330.31725 -330.31725 5.2840586 7.4060056 4.2493222 4.196848 -330.31725 0 Loop time of 0.102174 on 1 procs for 21 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.315349376 -330.317246046 -330.317246046 Force two-norm initial, final = 0.56812 0.0275024 Force max component initial, final = 0.52875 0.0091866 Final line search alpha, max atom move = 1.52588e-05 1.40176e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076391 | 0.076391 | 0.076391 | 0.0 | 74.77 Neigh | 0.0083086 | 0.0083086 | 0.0083086 | 0.0 | 8.13 Comm | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.04 Other | | 0.01575 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 44023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44023 -330.25626 -330.25626 152.55419 -103.81663 81.707043 479.77217 -330.25626 0 44053 -330.25919 -330.25919 61.209306 58.799175 111.90961 12.919129 -330.25919 0 Loop time of 0.118659 on 1 procs for 30 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.256255187 -330.259190938 -330.259190938 Force two-norm initial, final = 0.644066 0.160102 Force max component initial, final = 0.594991 0.138808 Final line search alpha, max atom move = 2.74818e-07 3.8147e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065844 | 0.065844 | 0.065844 | 0.0 | 55.49 Neigh | 0.046302 | 0.046302 | 0.046302 | 0.0 | 39.02 Comm | 0.0024612 | 0.0024612 | 0.0024612 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.04 Other | | 0.004002 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 42 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 : 44053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44053 -330.19721 -330.19721 224.71122 -25.542721 176.16 523.5164 -330.19721 0 44087 -330.19983 -330.19983 34.93106 34.912385 3.1286407 66.752154 -330.19983 0 Loop time of 0.141086 on 1 procs for 34 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.197209805 -330.199833327 -330.199833327 Force two-norm initial, final = 0.708668 0.0951359 Force max component initial, final = 0.649325 0.0827862 Final line search alpha, max atom move = 9.21578e-07 7.62939e-08 Iterations, force evaluations = 34 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099587 | 0.099587 | 0.099587 | 0.0 | 70.59 Neigh | 0.034345 | 0.034345 | 0.034345 | 0.0 | 24.34 Comm | 0.0026083 | 0.0026083 | 0.0026083 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.04 Other | | 0.004495 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 38 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 : 44087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44087 -330.14116 -330.14116 202.99801 -24.265389 53.406364 579.85306 -330.14116 0 44100 -330.14361 -330.14361 158.07982 185.60397 234.83893 53.796555 -330.14361 0 44131 -330.14441 -330.14441 4.9243034 23.251339 -18.867626 10.389197 -330.14441 0 Loop time of 0.172724 on 1 procs for 44 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.141164423 -330.144414539 -330.144414539 Force two-norm initial, final = 0.746061 0.0540599 Force max component initial, final = 0.719361 0.0288567 Final line search alpha, max atom move = 2.64389e-06 7.62939e-08 Iterations, force evaluations = 44 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10802 | 0.10802 | 0.10802 | 0.0 | 62.54 Neigh | 0.040435 | 0.040435 | 0.040435 | 0.0 | 23.41 Comm | 0.0032461 | 0.0032461 | 0.0032461 | 0.0 | 1.88 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Other | | 0.02093 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 54 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 : 44131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44131 -330.09407 -330.09407 158.06412 -22.190774 17.434912 478.94822 -330.09407 0 44159 -330.0958 -330.0958 21.961793 37.817101 -1.4885681 29.556846 -330.0958 0 Loop time of 0.133698 on 1 procs for 28 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.094068225 -330.095797557 -330.095797557 Force two-norm initial, final = 0.612379 0.0636645 Force max component initial, final = 0.594329 0.0469413 Final line search alpha, max atom move = 1.59876e-06 7.50479e-08 Iterations, force evaluations = 28 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11267 | 0.11267 | 0.11267 | 0.0 | 84.27 Neigh | 0.014416 | 0.014416 | 0.014416 | 0.0 | 10.78 Comm | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.04 Other | | 0.004338 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 28 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 : 44159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44159 -330.05346 -330.05346 155.04612 -2.7772385 24.874093 443.04151 -330.05346 0 44168 -330.05482 -330.05482 10.207983 5.3508733 5.6201201 19.652956 -330.05482 0 Loop time of 0.068079 on 1 procs for 9 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.053458611 -330.054820254 -330.054820254 Force two-norm initial, final = 0.570035 0.0635916 Force max component initial, final = 0.549867 0.0243884 Final line search alpha, max atom move = 2.82191e-06 6.88219e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056888 | 0.056888 | 0.056888 | 0.0 | 83.56 Neigh | 0.0072045 | 0.0072045 | 0.0072045 | 0.0 | 10.58 Comm | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.05 Other | | 0.002686 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 16 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 : 44168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44168 -330.02201 -330.02201 117.51132 -26.218517 23.68768 355.06479 -330.02201 0 44200 -330.02531 -330.02531 34.957802 -88.695826 135.37278 58.196452 -330.02531 0 44239 -330.02625 -330.02625 23.566738 2.2220758 -6.7726541 75.250794 -330.02625 0 Loop time of 0.262505 on 1 procs for 71 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.022013201 -330.026251094 -330.026251094 Force two-norm initial, final = 0.460176 0.100724 Force max component initial, final = 0.440757 0.0934103 Final line search alpha, max atom move = 8.16761e-07 7.62939e-08 Iterations, force evaluations = 71 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18466 | 0.18466 | 0.18466 | 0.0 | 70.34 Neigh | 0.047646 | 0.047646 | 0.047646 | 0.0 | 18.15 Comm | 0.021024 | 0.021024 | 0.021024 | 0.0 | 8.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.04 Other | | 0.009052 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44239 -330.00567 -330.00567 98.259496 -11.691215 5.5968548 300.87285 -330.00567 0 44253 -330.00618 -330.00618 37.507646 1.5902727 36.985315 73.947349 -330.00618 0 Loop time of 0.0860519 on 1 procs for 14 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.005671496 -330.006184324 -330.006184324 Force two-norm initial, final = 0.383517 0.104472 Force max component initial, final = 0.373543 0.0917991 Final line search alpha, max atom move = 7.0488e-07 6.47074e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059192 | 0.059192 | 0.059192 | 0.0 | 68.79 Neigh | 0.010284 | 0.010284 | 0.010284 | 0.0 | 11.95 Comm | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Other | | 0.015 | | | 17.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 20 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 : 44253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44253 -329.99676 -329.99676 77.272201 -0.12508574 43.454323 188.48737 -329.99676 0 44258 -329.99676 -329.99676 20.779962 -34.615515 -1.9707012 98.926102 -329.99676 0 Loop time of 0.0564671 on 1 procs for 5 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.996755331 -329.996760091 -329.996760091 Force two-norm initial, final = 0.245132 0.139063 Force max component initial, final = 0.234033 0.122831 Final line search alpha, max atom move = 6.21132e-07 7.62939e-08 Iterations, force evaluations = 5 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049021 | 0.049021 | 0.049021 | 0.0 | 86.81 Neigh | 0.0043449 | 0.0043449 | 0.0043449 | 0.0 | 7.69 Comm | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Other | | 0.002117 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44258 -329.99893 -329.99893 22.344807 -25.499699 -1.3364537 93.870574 -329.99893 0 44259 -329.99893 -329.99893 22.344807 -25.499699 -1.3364537 93.870574 -329.99893 0 Loop time of 0.0315499 on 1 procs for 1 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.998927452 -329.998927452 -329.998927452 Force two-norm initial, final = 0.129487 0.129487 Force max component initial, final = 0.11656 0.11656 Final line search alpha, max atom move = 6.54548e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013177 | 0.013177 | 0.013177 | 0.0 | 41.77 Neigh | 0.016621 | 0.016621 | 0.016621 | 0.0 | 52.68 Comm | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.04 Other | | 0.001287 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44259 -330.0125 -330.0125 -14.895288 -6.4826597 -7.0331182 -31.170087 -330.0125 0 44276 -330.01257 -330.01257 7.6105773 14.986311 12.332066 -4.4866458 -330.01257 0 Loop time of 0.096395 on 1 procs for 17 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.012497579 -330.012568742 -330.012568742 Force two-norm initial, final = 0.0438921 0.0280105 Force max component initial, final = 0.0387041 0.0186083 Final line search alpha, max atom move = 7.62939e-06 1.4197e-07 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070457 | 0.070457 | 0.070457 | 0.0 | 73.09 Neigh | 0.0086267 | 0.0086267 | 0.0086267 | 0.0 | 8.95 Comm | 0.014287 | 0.014287 | 0.014287 | 0.0 | 14.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Other | | 0.00299 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44276 -330.03608 -330.03608 -63.886242 41.94966 0.59924913 -234.20764 -330.03608 0 44294 -330.03651 -330.03651 27.163647 14.154064 34.366337 32.970541 -330.03651 0 Loop time of 0.0945251 on 1 procs for 18 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.036075265 -330.036508199 -330.036508199 Force two-norm initial, final = 0.304294 0.0637555 Force max component initial, final = 0.290811 0.0426666 Final line search alpha, max atom move = 2.58867e-06 1.1045e-07 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063275 | 0.063275 | 0.063275 | 0.0 | 66.94 Neigh | 0.026268 | 0.026268 | 0.026268 | 0.0 | 27.79 Comm | 0.0016923 | 0.0016923 | 0.0016923 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.05 Other | | 0.003246 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 44294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44294 -330.06882 -330.06882 -72.240626 49.734941 16.25221 -282.70903 -330.06882 0 44300 -330.06966 -330.06966 -94.865336 -66.760135 -66.444415 -151.39146 -330.06966 0 44308 -330.06988 -330.06988 50.145688 33.361051 72.800063 44.275951 -330.06988 0 Loop time of 0.0835602 on 1 procs for 14 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.068815666 -330.069878849 -330.069878849 Force two-norm initial, final = 0.374383 0.119744 Force max component initial, final = 0.350994 0.09037 Final line search alpha, max atom move = 5.9219e-07 5.35163e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059324 | 0.059324 | 0.059324 | 0.0 | 71.00 Neigh | 0.020176 | 0.020176 | 0.020176 | 0.0 | 24.15 Comm | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 1.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.04 Other | | 0.002649 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 44308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44308 -330.10977 -330.10977 -72.004557 74.153729 47.829602 -337.997 -330.10977 0 44337 -330.11207 -330.11207 13.989371 10.132117 13.647724 18.188271 -330.11207 0 Loop time of 0.12371 on 1 procs for 29 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.109768831 -330.112065169 -330.112065169 Force two-norm initial, final = 0.459487 0.0395613 Force max component initial, final = 0.419573 0.0225811 Final line search alpha, max atom move = 5.24049e-06 1.18336e-07 Iterations, force evaluations = 29 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10479 | 0.10479 | 0.10479 | 0.0 | 84.71 Neigh | 0.011994 | 0.011994 | 0.011994 | 0.0 | 9.69 Comm | 0.0023117 | 0.0023117 | 0.0023117 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.04 Other | | 0.004565 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44337 -330.15933 -330.15933 -129.76742 52.210306 -20.209643 -421.30293 -330.15933 0 44354 -330.16111 -330.16111 13.637903 -8.0129833 20.19588 28.730811 -330.16111 0 Loop time of 0.099581 on 1 procs for 17 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.159331324 -330.161106034 -330.161106034 Force two-norm initial, final = 0.548181 0.0592771 Force max component initial, final = 0.522914 0.0356658 Final line search alpha, max atom move = 2.205e-06 7.86429e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077709 | 0.077709 | 0.077709 | 0.0 | 78.04 Neigh | 0.0083075 | 0.0083075 | 0.0083075 | 0.0 | 8.34 Comm | 0.0099571 | 0.0099571 | 0.0099571 | 0.0 | 10.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.04 Other | | 0.003566 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 44354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44354 -330.21319 -330.21319 -143.45733 36.935494 -23.810098 -443.49737 -330.21319 0 44397 -330.21663 -330.21663 61.524327 94.282811 21.808758 68.48141 -330.21663 0 Loop time of 0.154031 on 1 procs for 43 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.213187743 -330.216629706 -330.216629706 Force two-norm initial, final = 0.573248 0.150948 Force max component initial, final = 0.550361 0.116968 Final line search alpha, max atom move = 2.95568e-07 3.45721e-08 Iterations, force evaluations = 43 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068452 | 0.068452 | 0.068452 | 0.0 | 44.44 Neigh | 0.035446 | 0.035446 | 0.035446 | 0.0 | 23.01 Comm | 0.031185 | 0.031185 | 0.031185 | 0.0 | 20.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.05 Other | | 0.01886 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 44397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44397 -330.27179 -330.27179 -97.352861 159.35568 -35.109939 -416.30432 -330.27179 0 44400 -330.27201 -330.27201 31.230792 -169.46311 30.203206 232.95229 -330.27201 0 44406 -330.27355 -330.27355 55.187033 74.958594 26.325449 64.277058 -330.27355 0 Loop time of 0.0339429 on 1 procs for 9 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.271787227 -330.273554612 -330.273554612 Force two-norm initial, final = 0.576469 0.141619 Force max component initial, final = 0.51649 0.0929621 Final line search alpha, max atom move = 3.74652e-07 3.48284e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024487 | 0.024487 | 0.024487 | 0.0 | 72.14 Neigh | 0.0055192 | 0.0055192 | 0.0055192 | 0.0 | 16.26 Comm | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 3.44 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002723 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 44406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44406 -330.32538 -330.32538 -90.108182 155.74553 -39.65694 -386.41313 -330.32538 0 44439 -330.32958 -330.32958 63.489804 6.3796319 102.09198 81.997796 -330.32958 0 Loop time of 0.071748 on 1 procs for 33 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.325384898 -330.329575107 -330.329575107 Force two-norm initial, final = 0.545886 0.175479 Force max component initial, final = 0.47932 0.126634 Final line search alpha, max atom move = 1.94322e-07 2.46079e-08 Iterations, force evaluations = 33 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050527 | 0.050527 | 0.050527 | 0.0 | 70.42 Neigh | 0.012792 | 0.012792 | 0.012792 | 0.0 | 17.83 Comm | 0.0031867 | 0.0031867 | 0.0031867 | 0.0 | 4.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.08 Other | | 0.005187 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 44439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44439 -330.37496 -330.37496 -69.417351 82.837939 28.468463 -319.55845 -330.37496 0 44459 -330.37757 -330.37757 11.288773 32.266501 17.292668 -15.69285 -330.37757 0 Loop time of 0.064111 on 1 procs for 20 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.374961452 -330.377568765 -330.377568765 Force two-norm initial, final = 0.446778 0.0636693 Force max component initial, final = 0.396319 0.0400076 Final line search alpha, max atom move = 2.16445e-06 8.65946e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040827 | 0.040827 | 0.040827 | 0.0 | 63.68 Neigh | 0.016845 | 0.016845 | 0.016845 | 0.0 | 26.28 Comm | 0.0022845 | 0.0022845 | 0.0022845 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.08 Other | | 0.004102 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 32 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 : 44459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44459 -330.41056 -330.41056 -98.026247 80.703692 -51.057857 -323.72458 -330.41056 0 44470 -330.41148 -330.41148 54.882153 13.146387 54.570549 96.929523 -330.41148 0 Loop time of 0.0376382 on 1 procs for 11 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.410559724 -330.411480512 -330.411480512 Force two-norm initial, final = 0.430462 0.148258 Force max component initial, final = 0.401442 0.12022 Final line search alpha, max atom move = 4.76966e-07 5.73409e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026742 | 0.026742 | 0.026742 | 0.0 | 71.05 Neigh | 0.0066342 | 0.0066342 | 0.0066342 | 0.0 | 17.63 Comm | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002937 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44470 -330.42722 -330.42722 -9.5754889 35.785882 7.7811101 -72.293459 -330.42722 0 44472 -330.42722 -330.42722 33.870393 23.344172 22.372609 55.894398 -330.42722 0 Loop time of 0.0226791 on 1 procs for 2 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.427215088 -330.427221716 -330.427221716 Force two-norm initial, final = 0.124782 0.108856 Force max component initial, final = 0.089635 0.0693065 Final line search alpha, max atom move = 6.31162e-07 4.37437e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018729 | 0.018729 | 0.018729 | 0.0 | 82.58 Neigh | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 5.04 Comm | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.00211 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44472 -330.42303 -330.42303 32.868911 32.351413 9.6009648 56.654355 -330.42303 0 44473 -330.42303 -330.42303 32.868911 32.351413 9.6009648 56.654355 -330.42303 0 Loop time of 0.019125 on 1 procs for 1 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.423027196 -330.423027196 -330.423027196 Force two-norm initial, final = 0.107645 0.107645 Force max component initial, final = 0.0702415 0.0702415 Final line search alpha, max atom move = 5.43083e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015697 | 0.015697 | 0.015697 | 0.0 | 82.07 Neigh | 0.001168 | 0.001168 | 0.001168 | 0.0 | 6.11 Comm | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001661 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44473 -330.39878 -330.39878 95.851982 25.985532 31.369456 230.20096 -330.39878 0 44483 -330.39919 -330.39919 5.8584833 11.965646 7.9761338 -2.3663296 -330.39919 0 Loop time of 0.037894 on 1 procs for 10 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.398778037 -330.399194114 -330.399194114 Force two-norm initial, final = 0.296917 0.0579389 Force max component initial, final = 0.285409 0.0148376 Final line search alpha, max atom move = 2.57097e-06 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026491 | 0.026491 | 0.026491 | 0.0 | 69.91 Neigh | 0.0071094 | 0.0071094 | 0.0071094 | 0.0 | 18.76 Comm | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.002915 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 16 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 : 44483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44483 -330.35654 -330.35654 115.95319 -28.352338 54.748069 321.46385 -330.35654 0 44499 -330.35743 -330.35743 24.788113 29.82159 19.04029 25.50246 -330.35743 0 Loop time of 0.0412509 on 1 procs for 16 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.356535852 -330.357426784 -330.357426784 Force two-norm initial, final = 0.417055 0.0653208 Force max component initial, final = 0.398595 0.0369861 Final line search alpha, max atom move = 2.00948e-06 7.43229e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027603 | 0.027603 | 0.027603 | 0.0 | 66.92 Neigh | 0.0091665 | 0.0091665 | 0.0091665 | 0.0 | 22.22 Comm | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002966 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 18 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 : 44499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44499 -330.29965 -330.29965 164.20772 -54.971857 77.64326 469.95176 -330.29965 0 44500 -330.29972 -330.29972 -189.02558 -277.41465 -209.83596 -79.826136 -330.29972 0 44520 -330.30218 -330.30218 15.549935 16.565517 15.991287 14.093 -330.30218 0 Loop time of 0.0945289 on 1 procs for 21 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.299648171 -330.302178112 -330.302178112 Force two-norm initial, final = 0.623386 0.0412588 Force max component initial, final = 0.582767 0.02055 Final line search alpha, max atom move = 6.63397e-06 1.36328e-07 Iterations, force evaluations = 21 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03224 | 0.03224 | 0.03224 | 0.0 | 34.11 Neigh | 0.02532 | 0.02532 | 0.02532 | 0.0 | 26.79 Comm | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 2.09 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.05 Other | | 0.03493 | | | 36.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 26 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 : 44520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44520 -330.23586 -330.23586 170.6157 -92.867852 73.756927 530.95802 -330.23586 0 44557 -330.23922 -330.23922 25.428941 -21.680232 59.117632 38.849424 -330.23922 0 Loop time of 0.135638 on 1 procs for 37 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.23586074 -330.239224731 -330.239224731 Force two-norm initial, final = 0.704112 0.0932877 Force max component initial, final = 0.658529 0.0733361 Final line search alpha, max atom move = 1.04672e-06 7.67623e-08 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090349 | 0.090349 | 0.090349 | 0.0 | 66.61 Neigh | 0.025465 | 0.025465 | 0.025465 | 0.0 | 18.77 Comm | 0.014589 | 0.014589 | 0.014589 | 0.0 | 10.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Other | | 0.005174 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 44557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44557 -330.17123 -330.17123 195.2881 -115.90313 109.79348 591.97396 -330.17123 0 44574 -330.17397 -330.17397 19.18694 -6.0881733 16.283467 47.365525 -330.17397 0 Loop time of 0.081326 on 1 procs for 17 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.171233272 -330.17397052 -330.17397052 Force two-norm initial, final = 0.784309 0.0749917 Force max component initial, final = 0.73434 0.0587448 Final line search alpha, max atom move = 1.80878e-06 1.06257e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053637 | 0.053637 | 0.053637 | 0.0 | 65.95 Neigh | 0.0070002 | 0.0070002 | 0.0070002 | 0.0 | 8.61 Comm | 0.017542 | 0.017542 | 0.017542 | 0.0 | 21.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.05 Other | | 0.003103 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44574 -330.21073 -330.21073 -98.547223 -37.03873 54.47515 -313.07809 -330.21073 0 44584 -330.21146 -330.21146 52.107114 21.171383 80.088746 55.061212 -330.21146 0 Loop time of 0.085439 on 1 procs for 10 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.210728439 -330.211458079 -330.211458079 Force two-norm initial, final = 0.410711 0.12866 Force max component initial, final = 0.388454 0.0993463 Final line search alpha, max atom move = 4.16688e-07 4.13964e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043285 | 0.043285 | 0.043285 | 0.0 | 50.66 Neigh | 0.021719 | 0.021719 | 0.021719 | 0.0 | 25.42 Comm | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.04 Other | | 0.01916 | | | 22.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 44584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44584 -330.15057 -330.15057 220.84153 -44.174017 130.41069 576.28791 -330.15057 0 44599 -330.15228 -330.15228 39.241606 52.653061 -0.57016609 65.641923 -330.15228 0 Loop time of 0.100513 on 1 procs for 15 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.150565873 -330.152278662 -330.152278662 Force two-norm initial, final = 0.751859 0.111417 Force max component initial, final = 0.714913 0.0814178 Final line search alpha, max atom move = 9.37067e-07 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084496 | 0.084496 | 0.084496 | 0.0 | 84.07 Neigh | 0.010626 | 0.010626 | 0.010626 | 0.0 | 10.57 Comm | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.05 Other | | 0.003557 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44599 -330.09575 -330.09575 205.18028 1.894346 38.942548 574.70394 -330.09575 0 44600 -330.09586 -330.09586 -209.96356 -291.54894 -274.27117 -64.070556 -330.09586 0 44641 -330.09995 -330.09995 35.4454 -54.596179 32.050381 128.882 -330.09995 0 Loop time of 0.17786 on 1 procs for 42 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.095748944 -330.099954944 -330.099954944 Force two-norm initial, final = 0.742101 0.179189 Force max component initial, final = 0.713098 0.159907 Final line search alpha, max atom move = 3.58922e-07 5.73942e-08 Iterations, force evaluations = 42 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1428 | 0.1428 | 0.1428 | 0.0 | 80.29 Neigh | 0.024687 | 0.024687 | 0.024687 | 0.0 | 13.88 Comm | 0.0035896 | 0.0035896 | 0.0035896 | 0.0 | 2.02 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.04 Other | | 0.006684 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 48 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 : 44641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44641 -330.05311 -330.05311 180.59342 -96.170465 61.358518 576.5922 -330.05311 0 44657 -330.05488 -330.05488 43.035711 37.838887 22.079123 69.189121 -330.05488 0 Loop time of 0.0978 on 1 procs for 16 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.053112448 -330.05488143 -330.05488143 Force two-norm initial, final = 0.744134 0.109973 Force max component initial, final = 0.715601 0.0858496 Final line search alpha, max atom move = 8.88693e-07 7.62939e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054258 | 0.054258 | 0.054258 | 0.0 | 55.48 Neigh | 0.037942 | 0.037942 | 0.037942 | 0.0 | 38.80 Comm | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.04 Other | | 0.003779 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44657 -330.017 -330.017 165.55974 3.797793 44.422471 448.45896 -330.017 0 44700 -330.0199 -330.0199 25.048092 38.728269 -47.904019 84.320025 -330.0199 0 44725 -330.0208 -330.0208 34.018889 50.578488 -3.6306277 55.108807 -330.0208 0 Loop time of 0.25941 on 1 procs for 68 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.01700265 -330.020803208 -330.020803208 Force two-norm initial, final = 0.580602 0.0939549 Force max component initial, final = 0.556675 0.0684021 Final line search alpha, max atom move = 9.92479e-07 6.78877e-08 Iterations, force evaluations = 68 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18224 | 0.18224 | 0.18224 | 0.0 | 70.25 Neigh | 0.047275 | 0.047275 | 0.047275 | 0.0 | 18.22 Comm | 0.0047021 | 0.0047021 | 0.0047021 | 0.0 | 1.81 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Other | | 0.02507 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 63 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44725 -329.99483 -329.99483 127.22742 33.090541 13.99085 334.60088 -329.99483 0 44751 -329.99558 -329.99558 7.5500181 10.197369 4.6808152 7.7718697 -329.99558 0 Loop time of 0.0602291 on 1 procs for 26 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.994834116 -329.995575135 -329.995575135 Force two-norm initial, final = 0.427254 0.0283653 Force max component initial, final = 0.415422 0.0126627 Final line search alpha, max atom move = 1.20502e-05 1.52588e-07 Iterations, force evaluations = 26 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039748 | 0.039748 | 0.039748 | 0.0 | 66.00 Neigh | 0.01388 | 0.01388 | 0.01388 | 0.0 | 23.05 Comm | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.09 Other | | 0.004365 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 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 : 44751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44751 -329.98056 -329.98056 66.90966 4.9982779 16.056424 179.67428 -329.98056 0 44759 -329.98087 -329.98087 54.827781 64.531664 62.564894 37.386784 -329.98087 0 Loop time of 0.0346191 on 1 procs for 8 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.980562525 -329.980865877 -329.980865877 Force two-norm initial, final = 0.2347 0.12451 Force max component initial, final = 0.223107 0.0801376 Final line search alpha, max atom move = 4.76018e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023896 | 0.023896 | 0.023896 | 0.0 | 69.03 Neigh | 0.0068305 | 0.0068305 | 0.0068305 | 0.0 | 19.73 Comm | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002616 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 14 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 : 44759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44759 -329.97737 -329.97737 75.462488 69.344576 66.614124 90.428765 -329.97737 0 44760 -329.97737 -329.97737 75.462488 69.344576 66.614124 90.428765 -329.97737 0 Loop time of 0.0151269 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.977368804 -329.977368804 -329.977368804 Force two-norm initial, final = 0.1677 0.1677 Force max component initial, final = 0.112292 0.112292 Final line search alpha, max atom move = 3.39712e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012576 | 0.012576 | 0.012576 | 0.0 | 83.14 Neigh | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 5.94 Comm | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001205 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44760 -329.9854 -329.9854 54.374808 81.698713 62.45373 18.971981 -329.9854 0 44761 -329.9854 -329.9854 54.374808 81.698713 62.45373 18.971981 -329.9854 0 Loop time of 0.0204871 on 1 procs for 1 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.985395663 -329.985395663 -329.985395663 Force two-norm initial, final = 0.133321 0.133321 Force max component initial, final = 0.101451 0.101451 Final line search alpha, max atom move = 3.76012e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017905 | 0.017905 | 0.017905 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.14 Other | | 0.00199 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44761 -330.0041 -330.0041 -5.0731087 101.2473 50.552375 -167.019 -330.0041 0 44778 -330.00447 -330.00447 12.047336 12.888655 -1.7904249 25.043778 -330.00447 0 Loop time of 0.041805 on 1 procs for 17 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.004102215 -330.00446579 -330.00446579 Force two-norm initial, final = 0.260528 0.0415911 Force max component initial, final = 0.2074 0.0311031 Final line search alpha, max atom move = 5.01963e-06 1.56126e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032544 | 0.032544 | 0.032544 | 0.0 | 77.85 Neigh | 0.0043588 | 0.0043588 | 0.0043588 | 0.0 | 10.43 Comm | 0.001364 | 0.001364 | 0.001364 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.11 Other | | 0.003494 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 44778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44778 -330.03278 -330.03278 -79.064842 41.40338 -20.010806 -258.5871 -330.03278 0 44788 -330.03335 -330.03335 52.686724 79.824707 21.964449 56.271015 -330.03335 0 Loop time of 0.036556 on 1 procs for 10 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.032781159 -330.03334913 -330.03334913 Force two-norm initial, final = 0.34027 0.128978 Force max component initial, final = 0.321094 0.0991022 Final line search alpha, max atom move = 4.73326e-07 4.69077e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027522 | 0.027522 | 0.027522 | 0.0 | 75.29 Neigh | 0.0049098 | 0.0049098 | 0.0049098 | 0.0 | 13.43 Comm | 0.001179 | 0.001179 | 0.001179 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002914 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 44788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44788 -330.06956 -330.06956 -62.467535 115.64469 -1.3912885 -301.65601 -330.06956 0 44800 -330.0714 -330.0714 -53.080408 -26.205255 -136.42579 3.3898171 -330.0714 0 44811 -330.07161 -330.07161 17.750498 31.374566 9.6904865 12.186442 -330.07161 0 Loop time of 0.0598671 on 1 procs for 23 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.069562085 -330.071613661 -330.071613661 Force two-norm initial, final = 0.426147 0.0519828 Force max component initial, final = 0.374517 0.0389439 Final line search alpha, max atom move = 3.76968e-06 1.46806e-07 Iterations, force evaluations = 23 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046187 | 0.046187 | 0.046187 | 0.0 | 77.15 Neigh | 0.0084159 | 0.0084159 | 0.0084159 | 0.0 | 14.06 Comm | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 2.77 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.07 Other | | 0.003547 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44811 -330.1162 -330.1162 -119.55635 71.976245 -19.241703 -411.4036 -330.1162 0 44828 -330.1177 -330.1177 32.218575 33.805637 44.602055 18.248035 -330.1177 0 Loop time of 0.120111 on 1 procs for 17 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.1162015 -330.117698693 -330.117698693 Force two-norm initial, final = 0.538322 0.0815233 Force max component initial, final = 0.510705 0.0553569 Final line search alpha, max atom move = 1.15337e-06 6.3847e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077491 | 0.077491 | 0.077491 | 0.0 | 64.52 Neigh | 0.03719 | 0.03719 | 0.03719 | 0.0 | 30.96 Comm | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.03 Other | | 0.003524 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44828 -330.16803 -330.16803 -122.46763 73.145335 8.4554296 -449.00365 -330.16803 0 44860 -330.17117 -330.17117 40.717762 83.198879 17.321428 21.632981 -330.17117 0 Loop time of 0.145772 on 1 procs for 32 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.168025927 -330.17116724 -330.17116724 Force two-norm initial, final = 0.585244 0.114094 Force max component initial, final = 0.557275 0.103234 Final line search alpha, max atom move = 7.39037e-07 7.62939e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081058 | 0.081058 | 0.081058 | 0.0 | 55.61 Neigh | 0.016602 | 0.016602 | 0.016602 | 0.0 | 11.39 Comm | 0.027151 | 0.027151 | 0.027151 | 0.0 | 18.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Other | | 0.02091 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44860 -330.22642 -330.22642 -122.30196 135.00528 -28.750975 -473.16017 -330.22642 0 44900 -330.22972 -330.22972 1.9773542 16.830172 22.494681 -33.39279 -330.22972 0 44906 -330.22983 -330.22983 0.60756886 15.25666 -51.280519 37.846566 -330.22983 0 Loop time of 0.140322 on 1 procs for 46 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.22642473 -330.229833025 -330.229833025 Force two-norm initial, final = 0.630286 0.0835882 Force max component initial, final = 0.587133 0.0636191 Final line search alpha, max atom move = 1.28606e-06 8.18178e-08 Iterations, force evaluations = 46 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085467 | 0.085467 | 0.085467 | 0.0 | 60.91 Neigh | 0.045296 | 0.045296 | 0.045296 | 0.0 | 32.28 Comm | 0.0032113 | 0.0032113 | 0.0032113 | 0.0 | 2.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.06 Other | | 0.006248 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44906 -330.28595 -330.28595 -156.46018 90.395338 -108.11128 -451.66459 -330.28595 0 44945 -330.28908 -330.28908 43.238785 38.181197 0.66820592 90.866951 -330.28908 0 Loop time of 0.078038 on 1 procs for 39 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.285951654 -330.289081193 -330.289081193 Force two-norm initial, final = 0.612161 0.125963 Force max component initial, final = 0.560369 0.112755 Final line search alpha, max atom move = 4.09575e-07 4.61816e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054063 | 0.054063 | 0.054063 | 0.0 | 69.28 Neigh | 0.015177 | 0.015177 | 0.015177 | 0.0 | 19.45 Comm | 0.0027473 | 0.0027473 | 0.0027473 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.09 Other | | 0.005978 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44945 -330.34106 -330.34106 -102.71091 120.44194 -65.021292 -363.55337 -330.34106 0 44974 -330.34405 -330.34405 35.841693 33.57115 56.90913 17.044797 -330.34405 0 Loop time of 0.0687239 on 1 procs for 29 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.341064001 -330.344052594 -330.344052594 Force two-norm initial, final = 0.511294 0.0973226 Force max component initial, final = 0.450947 0.0705865 Final line search alpha, max atom move = 9.29702e-07 6.56244e-08 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042719 | 0.042719 | 0.042719 | 0.0 | 62.16 Neigh | 0.018483 | 0.018483 | 0.018483 | 0.0 | 26.90 Comm | 0.0026603 | 0.0026603 | 0.0026603 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.08 Other | | 0.004809 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 35 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 : 44974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44974 -330.38712 -330.38712 -96.166061 94.232677 -10.354724 -372.37614 -330.38712 0 44988 -330.38876 -330.38876 23.301075 38.175115 50.383639 -18.655528 -330.38876 0 Loop time of 0.0424941 on 1 procs for 14 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.387123527 -330.388761551 -330.388761551 Force two-norm initial, final = 0.50021 0.0905411 Force max component initial, final = 0.461813 0.0624788 Final line search alpha, max atom move = 1.32435e-06 8.27439e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029611 | 0.029611 | 0.029611 | 0.0 | 69.68 Neigh | 0.0081146 | 0.0081146 | 0.0081146 | 0.0 | 19.10 Comm | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003292 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 44988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44988 -330.41728 -330.41728 -78.792844 64.286749 -4.1889746 -296.47631 -330.41728 0 44995 -330.41797 -330.41797 96.58868 100.8565 144.76362 44.145928 -330.41797 0 Loop time of 0.030412 on 1 procs for 7 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.417284235 -330.417970162 -330.417970162 Force two-norm initial, final = 0.385642 0.231009 Force max component initial, final = 0.367633 0.179489 Final line search alpha, max atom move = 1.77029e-07 3.17748e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024743 | 0.024743 | 0.024743 | 0.0 | 81.36 Neigh | 0.0022087 | 0.0022087 | 0.0022087 | 0.0 | 7.26 Comm | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.11 Other | | 0.002518 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44995 -330.42782 -330.42782 48.182945 104.97672 118.45585 -78.883734 -330.42782 0 45000 -330.42793 -330.42793 -8.4559411 141.60509 190.87193 -357.84485 -330.42793 0 45017 -330.42941 -330.42941 29.508588 62.385091 62.533548 -36.392876 -330.42941 0 Loop time of 0.0625679 on 1 procs for 22 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.427822987 -330.429407104 -330.429407104 Force two-norm initial, final = 0.228168 0.124778 Force max component initial, final = 0.14686 0.0775275 Final line search alpha, max atom move = 4.49419e-07 3.48423e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042052 | 0.042052 | 0.042052 | 0.0 | 67.21 Neigh | 0.013489 | 0.013489 | 0.013489 | 0.0 | 21.56 Comm | 0.0021987 | 0.0021987 | 0.0021987 | 0.0 | 3.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.09 Other | | 0.00475 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 45017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45017 -330.41861 -330.41861 47.241191 53.918431 72.805529 14.999615 -330.41861 0 45018 -330.41861 -330.41861 47.241191 53.918431 72.805529 14.999615 -330.41861 0 Loop time of 0.0195379 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.418606808 -330.418606808 -330.418606808 Force two-norm initial, final = 0.123959 0.123959 Force max component initial, final = 0.0902636 0.0902636 Final line search alpha, max atom move = 4.22617e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0172 | 0.0172 | 0.0172 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001797 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45018 -330.3871 -330.3871 126.02504 22.393703 116.03819 239.64324 -330.3871 0 45031 -330.38828 -330.38828 63.420068 95.349922 33.423899 61.486383 -330.38828 0 Loop time of 0.0531762 on 1 procs for 13 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.387103205 -330.388276241 -330.388276241 Force two-norm initial, final = 0.354466 0.149478 Force max component initial, final = 0.297107 0.118242 Final line search alpha, max atom move = 4.76364e-07 5.63262e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041811 | 0.041811 | 0.041811 | 0.0 | 78.63 Neigh | 0.0066428 | 0.0066428 | 0.0066428 | 0.0 | 12.49 Comm | 0.00141 | 0.00141 | 0.00141 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.07 Other | | 0.003277 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45031 -330.33972 -330.33972 182.72752 26.200508 95.670738 426.3113 -330.33972 0 45052 -330.34161 -330.34161 18.515886 17.454324 18.783418 19.309916 -330.34161 0 Loop time of 0.126959 on 1 procs for 21 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.339718017 -330.341606664 -330.341606664 Force two-norm initial, final = 0.564403 0.0474665 Force max component initial, final = 0.528575 0.0239393 Final line search alpha, max atom move = 2.76829e-06 6.62708e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091749 | 0.091749 | 0.091749 | 0.0 | 72.27 Neigh | 0.013545 | 0.013545 | 0.013545 | 0.0 | 10.67 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 13.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.03 Other | | 0.003922 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 26 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 : 45052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45052 -330.28122 -330.28122 160.43717 -86.227904 85.774714 481.76471 -330.28122 0 45070 -330.28363 -330.28363 9.4812694 13.878301 13.219619 1.3458878 -330.28363 0 Loop time of 0.0875301 on 1 procs for 18 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.281218554 -330.283625533 -330.283625533 Force two-norm initial, final = 0.638762 0.0475822 Force max component initial, final = 0.597438 0.0172177 Final line search alpha, max atom move = 4.43114e-06 7.62939e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057782 | 0.057782 | 0.057782 | 0.0 | 66.01 Neigh | 0.024726 | 0.024726 | 0.024726 | 0.0 | 28.25 Comm | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Other | | 0.003212 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 23 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 : 45070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45070 -330.21722 -330.21722 168.37515 -95.015247 74.757594 525.3831 -330.21722 0 45100 -330.2206 -330.2206 61.158953 -158.21887 21.759751 319.93598 -330.2206 0 45115 -330.22085 -330.22085 0.82061321 -4.3274038 -21.426039 28.215283 -330.22085 0 Loop time of 0.197593 on 1 procs for 45 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.217216217 -330.220846565 -330.220846565 Force two-norm initial, final = 0.696056 0.0499372 Force max component initial, final = 0.651644 0.0349903 Final line search alpha, max atom move = 4.36087e-06 1.52588e-07 Iterations, force evaluations = 45 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14494 | 0.14494 | 0.14494 | 0.0 | 73.35 Neigh | 0.030162 | 0.030162 | 0.030162 | 0.0 | 15.26 Comm | 0.0038555 | 0.0038555 | 0.0038555 | 0.0 | 1.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.04 Other | | 0.01854 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 62 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 : 45115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45115 -330.15462 -330.15462 174.20625 -86.061157 30.206927 578.47298 -330.15462 0 45160 -330.1584 -330.1584 33.090327 20.382671 39.6057 39.282611 -330.1584 0 Loop time of 0.167283 on 1 procs for 45 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.154617562 -330.15840392 -330.15840392 Force two-norm initial, final = 0.756196 0.081477 Force max component initial, final = 0.717637 0.0491458 Final line search alpha, max atom move = 1.00673e-06 4.94766e-08 Iterations, force evaluations = 45 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12514 | 0.12514 | 0.12514 | 0.0 | 74.81 Neigh | 0.034013 | 0.034013 | 0.034013 | 0.0 | 20.33 Comm | 0.0027776 | 0.0027776 | 0.0027776 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.04 Other | | 0.005286 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45160 -330.09858 -330.09858 204.90815 -32.297702 79.098468 567.92369 -330.09858 0 45175 -330.1006 -330.1006 25.079149 42.377167 9.4887909 23.37149 -330.1006 0 Loop time of 0.0822031 on 1 procs for 15 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.098576887 -330.100598909 -330.100598909 Force two-norm initial, final = 0.730407 0.0784684 Force max component initial, final = 0.704689 0.0526035 Final line search alpha, max atom move = 1.45036e-06 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056243 | 0.056243 | 0.056243 | 0.0 | 68.42 Neigh | 0.021445 | 0.021445 | 0.021445 | 0.0 | 26.09 Comm | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.00293 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 18 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 : 45175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45175 -330.04734 -330.04734 186.13174 -1.4589151 41.835255 518.01887 -330.04734 0 45200 -330.05155 -330.05155 142.36594 88.300279 201.36968 137.42786 -330.05155 0 45223 -330.05209 -330.05209 3.259783 -5.9952114 -9.7796587 25.554219 -330.05209 0 Loop time of 0.223853 on 1 procs for 48 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.047340133 -330.052085318 -330.052085318 Force two-norm initial, final = 0.675978 0.0474637 Force max component initial, final = 0.642903 0.0317124 Final line search alpha, max atom move = 4.79101e-06 1.51935e-07 Iterations, force evaluations = 48 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1191 | 0.1191 | 0.1191 | 0.0 | 53.20 Neigh | 0.076382 | 0.076382 | 0.076382 | 0.0 | 34.12 Comm | 0.004492 | 0.004492 | 0.004492 | 0.0 | 2.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.04 Other | | 0.02377 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 65 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 : 45223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45223 -330.01003 -330.01003 139.85205 -40.29128 16.822173 443.02526 -330.01003 0 45287 -330.01329 -330.01329 15.716281 21.670512 21.440593 4.037738 -330.01329 0 Loop time of 0.231684 on 1 procs for 64 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.010030291 -330.013286979 -330.013286979 Force two-norm initial, final = 0.567015 0.0490707 Force max component initial, final = 0.549965 0.0269087 Final line search alpha, max atom move = 2.61478e-06 7.03605e-08 Iterations, force evaluations = 64 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15522 | 0.15522 | 0.15522 | 0.0 | 67.00 Neigh | 0.064303 | 0.064303 | 0.064303 | 0.0 | 27.75 Comm | 0.0045369 | 0.0045369 | 0.0045369 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Other | | 0.007525 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 70 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 : 45287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45287 -329.98225 -329.98225 126.01611 1.131032 44.575077 332.34222 -329.98225 0 45294 -329.98311 -329.98311 68.816063 88.583904 81.279322 36.584962 -329.98311 0 Loop time of 0.0632069 on 1 procs for 7 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.982250882 -329.983111012 -329.983111012 Force two-norm initial, final = 0.434214 0.160477 Force max component initial, final = 0.412639 0.110008 Final line search alpha, max atom move = 3.91491e-07 4.30671e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052753 | 0.052753 | 0.052753 | 0.0 | 83.46 Neigh | 0.0071774 | 0.0071774 | 0.0071774 | 0.0 | 11.36 Comm | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Other | | 0.002138 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 14 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 : 45294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45294 -329.96258 -329.96258 149.17096 81.062135 99.039582 267.41115 -329.96258 0 45300 -329.96326 -329.96326 -91.383303 -92.705485 -99.619963 -81.824461 -329.96326 0 45307 -329.96353 -329.96353 31.800661 6.9779375 38.751081 49.672964 -329.96353 0 Loop time of 0.076745 on 1 procs for 13 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.962579354 -329.963532981 -329.963532981 Force two-norm initial, final = 0.379815 0.085904 Force max component initial, final = 0.332051 0.0616814 Final line search alpha, max atom move = 1.00276e-06 6.18517e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050626 | 0.050626 | 0.050626 | 0.0 | 65.97 Neigh | 0.022167 | 0.022167 | 0.022167 | 0.0 | 28.88 Comm | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 1.60 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.04 Other | | 0.002671 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45307 -329.95445 -329.95445 73.318874 9.6505786 48.527305 161.77874 -329.95445 0 45310 -329.95446 -329.95446 31.659076 36.310526 38.200377 20.466326 -329.95446 0 Loop time of 0.0539119 on 1 procs for 3 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.954449115 -329.954458002 -329.954458002 Force two-norm initial, final = 0.219788 0.0946683 Force max component initial, final = 0.200914 0.047444 Final line search alpha, max atom move = 1.19151e-06 5.65301e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047698 | 0.047698 | 0.047698 | 0.0 | 88.47 Neigh | 0.003335 | 0.003335 | 0.003335 | 0.0 | 6.19 Comm | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.05 Other | | 0.002025 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45310 -329.95687 -329.95687 29.425478 44.434209 37.227167 6.6150593 -329.95687 0 45311 -329.95687 -329.95687 29.425478 44.434209 37.227167 6.6150593 -329.95687 0 Loop time of 0.0340409 on 1 procs for 1 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.956866295 -329.956866295 -329.956866295 Force two-norm initial, final = 0.0937568 0.0937568 Force max component initial, final = 0.0551855 0.0551855 Final line search alpha, max atom move = 1.3825e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031934 | 0.031934 | 0.031934 | 0.0 | 93.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.001591 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45311 -329.97053 -329.97053 -16.395513 57.472962 25.660545 -132.32005 -329.97053 0 45314 -329.97055 -329.97055 25.668735 34.734817 26.538379 15.733008 -329.97055 0 Loop time of 0.0556121 on 1 procs for 3 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.970529979 -329.970551311 -329.970551311 Force two-norm initial, final = 0.183974 0.0637577 Force max component initial, final = 0.164336 0.0431349 Final line search alpha, max atom move = 1.76873e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035775 | 0.035775 | 0.035775 | 0.0 | 64.33 Neigh | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 1.94 Comm | 0.016508 | 0.016508 | 0.016508 | 0.0 | 29.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Other | | 0.002221 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45314 -329.99416 -329.99416 -56.401354 54.27595 6.7568915 -230.2369 -329.99416 0 45323 -329.99458 -329.99458 4.371232 -4.5134854 -3.5913407 21.218522 -329.99458 0 Loop time of 0.064008 on 1 procs for 9 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.994155437 -329.994577722 -329.994577722 Force two-norm initial, final = 0.303124 0.0367035 Force max component initial, final = 0.285933 0.0263547 Final line search alpha, max atom move = 7.62939e-06 2.0107e-07 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040001 | 0.040001 | 0.040001 | 0.0 | 62.49 Neigh | 0.0076406 | 0.0076406 | 0.0076406 | 0.0 | 11.94 Comm | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.04 Other | | 0.01511 | | | 23.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 16 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 : 45323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45323 -330.02707 -330.02707 -105.07094 24.348733 -28.480452 -311.08111 -330.02707 0 45333 -330.02799 -330.02799 29.114122 29.176368 29.91345 28.252547 -330.02799 0 Loop time of 0.073204 on 1 procs for 10 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.027073296 -330.027991702 -330.027991702 Force two-norm initial, final = 0.40535 0.0779429 Force max component initial, final = 0.3863 0.03714 Final line search alpha, max atom move = 1.22192e-06 4.53821e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035731 | 0.035731 | 0.035731 | 0.0 | 48.81 Neigh | 0.033875 | 0.033875 | 0.033875 | 0.0 | 46.27 Comm | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.05 Other | | 0.002432 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 45333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45333 -330.06803 -330.06803 -100.77767 64.116317 2.2012125 -368.65053 -330.06803 0 45355 -330.07064 -330.07064 17.702487 -3.7373392 62.516009 -5.6712099 -330.07064 0 Loop time of 0.0889111 on 1 procs for 22 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.068028754 -330.07063924 -330.07063924 Force two-norm initial, final = 0.490972 0.0932395 Force max component initial, final = 0.457715 0.0776085 Final line search alpha, max atom move = 9.0668e-07 7.03661e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07289 | 0.07289 | 0.07289 | 0.0 | 81.98 Neigh | 0.011535 | 0.011535 | 0.011535 | 0.0 | 12.97 Comm | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Other | | 0.002732 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 30 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 : 45355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45355 -330.11953 -330.11953 -134.48031 34.040447 31.069442 -468.55083 -330.11953 0 45380 -330.12152 -330.12152 19.856455 50.622452 10.560173 -1.6132599 -330.12152 0 Loop time of 0.108657 on 1 procs for 25 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.119534684 -330.121516897 -330.121516897 Force two-norm initial, final = 0.597812 0.0716405 Force max component initial, final = 0.581644 0.0628264 Final line search alpha, max atom move = 1.98812e-06 1.24906e-07 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079382 | 0.079382 | 0.079382 | 0.0 | 73.06 Neigh | 0.011431 | 0.011431 | 0.011431 | 0.0 | 10.52 Comm | 0.014183 | 0.014183 | 0.014183 | 0.0 | 13.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.04 Other | | 0.003618 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 28 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 : 45380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45380 -330.17628 -330.17628 -145.92093 92.538461 -27.024792 -503.27645 -330.17628 0 45388 -330.17792 -330.17792 110.57789 74.983579 73.293083 183.45702 -330.17792 0 Loop time of 0.064384 on 1 procs for 8 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.176276683 -330.177921929 -330.177921929 Force two-norm initial, final = 0.656509 0.268877 Force max component initial, final = 0.624629 0.227749 Final line search alpha, max atom move = 1.67496e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056458 | 0.056458 | 0.056458 | 0.0 | 87.69 Neigh | 0.0042048 | 0.0042048 | 0.0042048 | 0.0 | 6.53 Comm | 0.001086 | 0.001086 | 0.001086 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.05 Other | | 0.002604 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 45388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45388 -330.23386 -330.23386 -52.381649 130.69345 29.146911 -316.98531 -330.23386 0 45400 -330.23775 -330.23775 267.04329 27.377509 591.5738 182.17857 -330.23775 0 45450 -330.24047 -330.24047 11.735736 16.557407 3.3779261 15.271877 -330.24047 0 Loop time of 0.196953 on 1 procs for 62 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.233855976 -330.240469056 -330.240469056 Force two-norm initial, final = 0.47748 0.0358597 Force max component initial, final = 0.393307 0.0205385 Final line search alpha, max atom move = 8.16871e-06 1.67773e-07 Iterations, force evaluations = 62 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12275 | 0.12275 | 0.12275 | 0.0 | 62.33 Neigh | 0.050886 | 0.050886 | 0.050886 | 0.0 | 25.84 Comm | 0.0039694 | 0.0039694 | 0.0039694 | 0.0 | 2.02 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.05 Other | | 0.01924 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 45450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45450 -330.29788 -330.29788 -145.95855 98.54928 -51.322728 -485.1022 -330.29788 0 45466 -330.30029 -330.30029 86.512363 91.601545 93.247242 74.688302 -330.30029 0 Loop time of 0.0685399 on 1 procs for 16 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.297883824 -330.300287865 -330.300287865 Force two-norm initial, final = 0.642706 0.191386 Force max component initial, final = 0.601825 0.11566 Final line search alpha, max atom move = 1.97658e-07 2.28611e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05686 | 0.05686 | 0.05686 | 0.0 | 82.96 Neigh | 0.0069921 | 0.0069921 | 0.0069921 | 0.0 | 10.20 Comm | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.06 Other | | 0.003177 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 45466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45466 -330.35096 -330.35096 -59.904238 161.8204 33.96307 -375.49619 -330.35096 0 45481 -330.35369 -330.35369 53.411317 66.527142 41.097104 52.609706 -330.35369 0 Loop time of 0.037586 on 1 procs for 15 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.350957267 -330.353688168 -330.353688168 Force two-norm initial, final = 0.5323 0.135071 Force max component initial, final = 0.465725 0.0824843 Final line search alpha, max atom move = 5.84588e-07 4.82193e-08 Iterations, force evaluations = 15 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026543 | 0.026543 | 0.026543 | 0.0 | 70.62 Neigh | 0.0068965 | 0.0068965 | 0.0068965 | 0.0 | 18.35 Comm | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002809 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 45481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45481 -330.39267 -330.39267 -74.892396 100.51703 -12.66713 -312.52708 -330.39267 0 45491 -330.39475 -330.39475 28.403232 37.201357 21.026139 26.982201 -330.39475 0 Loop time of 0.0330999 on 1 procs for 10 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.392665773 -330.394751908 -330.394751908 Force two-norm initial, final = 0.44347 0.0998349 Force max component initial, final = 0.387572 0.04612 Final line search alpha, max atom move = 8.27124e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024321 | 0.024321 | 0.024321 | 0.0 | 73.48 Neigh | 0.0050604 | 0.0050604 | 0.0050604 | 0.0 | 15.29 Comm | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002581 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45491 -330.41834 -330.41834 -63.487387 38.02598 -13.734453 -214.75369 -330.41834 0 45494 -330.41837 -330.41837 82.370988 117.54299 92.286792 37.283186 -330.41837 0 Loop time of 0.027097 on 1 procs for 3 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.418341931 -330.418371426 -330.418371426 Force two-norm initial, final = 0.293624 0.221884 Force max component initial, final = 0.266288 0.145725 Final line search alpha, max atom move = 1.30887e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023062 | 0.023062 | 0.023062 | 0.0 | 85.11 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 2.95 Comm | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.14 Other | | 0.002462 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45494 -330.42278 -330.42278 50.078227 100.9368 89.919347 -40.621464 -330.42278 0 45500 -330.42481 -330.42481 171.46218 390.36969 265.88402 -141.86716 -330.42481 0 45526 -330.42764 -330.42764 50.126648 45.975734 74.338448 30.065762 -330.42764 0 Loop time of 0.0657749 on 1 procs for 32 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422776417 -330.427641241 -330.427641241 Force two-norm initial, final = 0.217415 0.125486 Force max component initial, final = 0.125141 0.0921677 Final line search alpha, max atom move = 4.04373e-07 3.72702e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04262 | 0.04262 | 0.04262 | 0.0 | 64.80 Neigh | 0.016785 | 0.016785 | 0.016785 | 0.0 | 25.52 Comm | 0.0023599 | 0.0023599 | 0.0023599 | 0.0 | 3.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.07 Other | | 0.003942 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 40 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 : 45526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45526 -330.41147 -330.41147 82.582281 14.883539 109.78323 123.08008 -330.41147 0 45527 -330.41147 -330.41147 82.582281 14.883539 109.78323 123.08008 -330.41147 0 Loop time of 0.016391 on 1 procs for 1 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.411472195 -330.411472195 -330.411472195 Force two-norm initial, final = 0.221735 0.221735 Force max component initial, final = 0.152588 0.152588 Final line search alpha, max atom move = 2.50001e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013406 | 0.013406 | 0.013406 | 0.0 | 81.79 Neigh | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 6.78 Comm | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001345 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45527 -330.37493 -330.37493 171.62408 -44.113422 174.29368 384.69197 -330.37493 0 45560 -330.37809 -330.37809 31.817532 52.376142 16.846896 26.229557 -330.37809 0 Loop time of 0.060611 on 1 procs for 33 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.374930112 -330.378085517 -330.378085517 Force two-norm initial, final = 0.556861 0.0795439 Force max component initial, final = 0.476919 0.0649605 Final line search alpha, max atom move = 1.66306e-06 1.08034e-07 Iterations, force evaluations = 33 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042065 | 0.042065 | 0.042065 | 0.0 | 69.40 Neigh | 0.011935 | 0.011935 | 0.011935 | 0.0 | 19.69 Comm | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.10 Other | | 0.004368 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45560 -330.32743 -330.32743 153.06376 -39.236224 91.604393 406.8231 -330.32743 0 45569 -330.32865 -330.32865 45.355235 69.662852 63.269427 3.1334268 -330.32865 0 Loop time of 0.0326049 on 1 procs for 9 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.327434681 -330.328651368 -330.328651368 Force two-norm initial, final = 0.537124 0.124563 Force max component initial, final = 0.504435 0.0864072 Final line search alpha, max atom move = 4.18596e-07 3.61697e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021976 | 0.021976 | 0.021976 | 0.0 | 67.40 Neigh | 0.0069969 | 0.0069969 | 0.0069969 | 0.0 | 21.46 Comm | 0.001209 | 0.001209 | 0.001209 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002392 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 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 : 45569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45569 -330.26734 -330.26734 189.58673 -43.785184 137.92387 474.62151 -330.26734 0 45589 -330.27032 -330.27032 35.930215 43.495913 15.528296 48.766436 -330.27032 0 Loop time of 0.0405569 on 1 procs for 20 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.267339387 -330.270324194 -330.270324194 Force two-norm initial, final = 0.640528 0.0944475 Force max component initial, final = 0.588572 0.0604672 Final line search alpha, max atom move = 9.49395e-07 5.74073e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026469 | 0.026469 | 0.026469 | 0.0 | 65.26 Neigh | 0.0099072 | 0.0099072 | 0.0099072 | 0.0 | 24.43 Comm | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.10 Other | | 0.002619 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45589 -330.20571 -330.20571 197.16771 -55.574195 79.781645 567.29567 -330.20571 0 45600 -330.20799 -330.20799 -281.9499 -493.73889 -210.9893 -141.12152 -330.20799 0 45616 -330.20916 -330.20916 24.607402 16.156033 8.307889 49.358283 -330.20916 0 Loop time of 0.055687 on 1 procs for 27 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.205706954 -330.20915546 -330.20915546 Force two-norm initial, final = 0.734643 0.0694063 Force max component initial, final = 0.703625 0.061209 Final line search alpha, max atom move = 1.87411e-06 1.14712e-07 Iterations, force evaluations = 27 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037757 | 0.037757 | 0.037757 | 0.0 | 67.80 Neigh | 0.011858 | 0.011858 | 0.011858 | 0.0 | 21.29 Comm | 0.0019531 | 0.0019531 | 0.0019531 | 0.0 | 3.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.06 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.004042 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 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 : 45616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45616 -330.24717 -330.24717 -102.52408 -18.359559 38.702874 -327.91554 -330.24717 0 45631 -330.24835 -330.24835 7.5170487 -0.92135902 6.2551332 17.217372 -330.24835 0 Loop time of 0.0367289 on 1 procs for 15 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.247172038 -330.248346633 -330.248346633 Force two-norm initial, final = 0.427856 0.0318951 Force max component initial, final = 0.406803 0.0213624 Final line search alpha, max atom move = 7.71694e-06 1.64852e-07 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025931 | 0.025931 | 0.025931 | 0.0 | 70.60 Neigh | 0.0069532 | 0.0069532 | 0.0069532 | 0.0 | 18.93 Comm | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002563 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45631 -330.18955 -330.18955 172.51523 -71.110318 70.541827 518.11419 -330.18955 0 45646 -330.19182 -330.19182 13.197849 29.337025 32.097647 -21.841126 -330.19182 0 Loop time of 0.0390959 on 1 procs for 15 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.189552064 -330.191824712 -330.191824712 Force two-norm initial, final = 0.679873 0.0702237 Force max component initial, final = 0.642667 0.0398231 Final line search alpha, max atom move = 2.42746e-06 9.66689e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025273 | 0.025273 | 0.025273 | 0.0 | 64.64 Neigh | 0.0096731 | 0.0096731 | 0.0096731 | 0.0 | 24.74 Comm | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.09 Other | | 0.00264 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 22 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 : 45646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45646 -330.13796 -330.13796 173.82108 -24.156758 80.488073 465.13192 -330.13796 0 45677 -330.14082 -330.14082 37.114369 27.447351 39.498008 44.397749 -330.14082 0 Loop time of 0.0751669 on 1 procs for 31 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.137956162 -330.140817771 -330.140817771 Force two-norm initial, final = 0.606829 0.0906448 Force max component initial, final = 0.577063 0.0550748 Final line search alpha, max atom move = 1.12527e-06 6.1974e-08 Iterations, force evaluations = 31 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051588 | 0.051588 | 0.051588 | 0.0 | 68.63 Neigh | 0.017773 | 0.017773 | 0.017773 | 0.0 | 23.64 Comm | 0.0022004 | 0.0022004 | 0.0022004 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.08 Other | | 0.003548 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45677 -330.09502 -330.09502 178.54453 -19.177322 73.021651 481.78925 -330.09502 0 45700 -330.09733 -330.09733 -42.203594 -42.65528 -91.343251 7.3877476 -330.09733 0 45748 -330.098 -330.098 6.7005043 9.4568716 18.340923 -7.6962817 -330.098 0 Loop time of 0.245121 on 1 procs for 71 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.095016264 -330.097996345 -330.097996345 Force two-norm initial, final = 0.619891 0.0337703 Force max component initial, final = 0.597837 0.0227646 Final line search alpha, max atom move = 4.14501e-06 9.43594e-08 Iterations, force evaluations = 71 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13546 | 0.13546 | 0.13546 | 0.0 | 55.26 Neigh | 0.064093 | 0.064093 | 0.064093 | 0.0 | 26.15 Comm | 0.024596 | 0.024596 | 0.024596 | 0.0 | 10.03 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.04 Other | | 0.02085 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 68 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 : 45748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45748 -330.06194 -330.06194 122.26958 -28.413704 39.929708 355.29272 -330.06194 0 45758 -330.06282 -330.06282 22.927208 24.80827 22.425114 21.54824 -330.06282 0 Loop time of 0.0724239 on 1 procs for 10 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.061937973 -330.062821378 -330.062821378 Force two-norm initial, final = 0.460316 0.0658464 Force max component initial, final = 0.440967 0.0307974 Final line search alpha, max atom move = 1.82004e-06 5.60526e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05914 | 0.05914 | 0.05914 | 0.0 | 81.66 Neigh | 0.0089343 | 0.0089343 | 0.0089343 | 0.0 | 12.34 Comm | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.04 Other | | 0.002861 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 16 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 : 45758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45758 -330.0365 -330.0365 110.74154 -2.3793357 35.399856 299.20409 -330.0365 0 45774 -330.03794 -330.03794 12.593159 13.4629 6.9346144 17.381964 -330.03794 0 Loop time of 0.0896881 on 1 procs for 16 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.036502856 -330.037942201 -330.037942201 Force two-norm initial, final = 0.388482 0.0533186 Force max component initial, final = 0.371401 0.0215749 Final line search alpha, max atom move = 3.53623e-06 7.62939e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040882 | 0.040882 | 0.040882 | 0.0 | 45.58 Neigh | 0.031513 | 0.031513 | 0.031513 | 0.0 | 35.14 Comm | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.05 Other | | 0.01535 | | | 17.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 30 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 : 45774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45774 -330.02324 -330.02324 66.793782 2.0034899 13.776481 184.60138 -330.02324 0 45800 -330.02408 -330.02408 9.0580909 63.230719 -29.154211 -6.9022354 -330.02408 0 45823 -330.02483 -330.02483 5.1250226 13.21961 -2.756106 4.9115638 -330.02483 0 Loop time of 0.0830681 on 1 procs for 49 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.023237838 -330.024828386 -330.024828386 Force two-norm initial, final = 0.240627 0.0252351 Force max component initial, final = 0.229177 0.0164134 Final line search alpha, max atom move = 1.85931e-05 3.05176e-07 Iterations, force evaluations = 49 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052209 | 0.052209 | 0.052209 | 0.0 | 62.85 Neigh | 0.02209 | 0.02209 | 0.02209 | 0.0 | 26.59 Comm | 0.0031307 | 0.0031307 | 0.0031307 | 0.0 | 3.77 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.08 Other | | 0.005549 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 52 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 : 45823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45823 -330.02191 -330.02191 23.550498 16.819703 0.0064920312 53.825299 -330.02191 0 45824 -330.02191 -330.02191 23.550498 16.819703 0.0064920312 53.825299 -330.02191 0 Loop time of 0.0169282 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.021908901 -330.021908901 -330.021908901 Force two-norm initial, final = 0.0740729 0.0740729 Force max component initial, final = 0.0668283 0.0668283 Final line search alpha, max atom move = 1.14164e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014333 | 0.014333 | 0.014333 | 0.0 | 84.67 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 4.26 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.13 Other | | 0.001381 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 45824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45824 -330.03044 -330.03044 6.1119727 33.27221 -1.0335984 -13.902693 -330.03044 0 45829 -330.03045 -330.03045 23.889261 -27.921287 57.083494 42.505576 -330.03045 0 Loop time of 0.03003 on 1 procs for 5 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.030442646 -330.03045191 -330.03045191 Force two-norm initial, final = 0.0486179 0.0963947 Force max component initial, final = 0.04131 0.0708771 Final line search alpha, max atom move = 1.20801e-06 8.56199e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024346 | 0.024346 | 0.024346 | 0.0 | 81.07 Neigh | 0.0022194 | 0.0022194 | 0.0022194 | 0.0 | 7.39 Comm | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.10 Other | | 0.002541 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 45829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45829 -330.04953 -330.04953 -27.945436 -0.8785554 51.338642 -134.29639 -330.04953 0 45845 -330.04991 -330.04991 23.315724 -9.717653 17.968803 61.696022 -330.04991 0 Loop time of 0.0421948 on 1 procs for 16 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.049527985 -330.049906279 -330.049906279 Force two-norm initial, final = 0.190347 0.0831541 Force max component initial, final = 0.166736 0.0766056 Final line search alpha, max atom move = 1.07203e-06 8.21236e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029664 | 0.029664 | 0.029664 | 0.0 | 70.30 Neigh | 0.0078976 | 0.0078976 | 0.0078976 | 0.0 | 18.72 Comm | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.003129 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45845 -330.07835 -330.07835 -59.39022 26.311763 5.4015057 -209.88393 -330.07835 0 45863 -330.07925 -330.07925 14.08817 14.83232 15.923142 11.509049 -330.07925 0 Loop time of 0.0374761 on 1 procs for 18 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.078347803 -330.079249886 -330.079249886 Force two-norm initial, final = 0.282063 0.0406564 Force max component initial, final = 0.260564 0.0197654 Final line search alpha, max atom move = 3.85997e-06 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026804 | 0.026804 | 0.026804 | 0.0 | 71.52 Neigh | 0.0067897 | 0.0067897 | 0.0067897 | 0.0 | 18.12 Comm | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.00258 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 45863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45863 -330.11613 -330.11613 -95.155578 58.037734 -5.4720204 -338.03245 -330.11613 0 45871 -330.11699 -330.11699 83.338642 93.31882 30.090573 126.60653 -330.11699 0 Loop time of 0.0277171 on 1 procs for 8 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.116132825 -330.116985015 -330.116985015 Force two-norm initial, final = 0.439856 0.203849 Force max component initial, final = 0.419611 0.157183 Final line search alpha, max atom move = 2.41779e-07 3.80035e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021122 | 0.021122 | 0.021122 | 0.0 | 76.20 Neigh | 0.0036969 | 0.0036969 | 0.0036969 | 0.0 | 13.34 Comm | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.001979 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45871 -330.16008 -330.16008 -47.804504 136.57692 -1.3848911 -278.60554 -330.16008 0 45885 -330.16245 -330.16245 64.948932 52.000122 70.933272 71.913403 -330.16245 0 Loop time of 0.0378511 on 1 procs for 14 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.160083625 -330.162450206 -330.162450206 Force two-norm initial, final = 0.411742 0.154843 Force max component initial, final = 0.345772 0.0892605 Final line search alpha, max atom move = 5.02883e-07 4.48876e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027454 | 0.027454 | 0.027454 | 0.0 | 72.53 Neigh | 0.0062182 | 0.0062182 | 0.0062182 | 0.0 | 16.43 Comm | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.11 Other | | 0.002819 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45885 -330.2105 -330.2105 -82.138142 94.438774 28.015498 -368.8687 -330.2105 0 45898 -330.21386 -330.21386 66.322891 101.90445 -19.898018 116.96224 -330.21386 0 Loop time of 0.046032 on 1 procs for 13 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.210495601 -330.213858025 -330.213858025 Force two-norm initial, final = 0.514111 0.210397 Force max component initial, final = 0.45773 0.145165 Final line search alpha, max atom move = 2.62783e-07 3.8147e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031308 | 0.031308 | 0.031308 | 0.0 | 68.01 Neigh | 0.0096645 | 0.0096645 | 0.0096645 | 0.0 | 21.00 Comm | 0.001652 | 0.001652 | 0.001652 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.11 Other | | 0.003357 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 45898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45898 -330.26528 -330.26528 -87.619686 154.71407 -76.085007 -341.48812 -330.26528 0 45900 -330.26542 -330.26542 -82.686768 -134.78493 -110.53226 -2.7431159 -330.26542 0 45943 -330.27034 -330.27034 20.99855 10.844571 -17.195341 69.34642 -330.27034 0 Loop time of 0.147254 on 1 procs for 45 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.265277873 -330.270339205 -330.270339205 Force two-norm initial, final = 0.51815 0.0977912 Force max component initial, final = 0.423674 0.0860503 Final line search alpha, max atom move = 1.33394e-06 1.14786e-07 Iterations, force evaluations = 45 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094749 | 0.094749 | 0.094749 | 0.0 | 64.34 Neigh | 0.028941 | 0.028941 | 0.028941 | 0.0 | 19.65 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 12.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.04 Other | | 0.005112 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45943 -330.3219 -330.3219 -125.22727 88.103209 -86.764631 -377.02039 -330.3219 0 45968 -330.32516 -330.32516 57.362328 65.067338 41.617718 65.401929 -330.32516 0 Loop time of 0.086904 on 1 procs for 25 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.321896929 -330.325158193 -330.325158193 Force two-norm initial, final = 0.523719 0.131186 Force max component initial, final = 0.467689 0.0811374 Final line search alpha, max atom move = 6.79222e-07 5.51103e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060369 | 0.060369 | 0.060369 | 0.0 | 69.47 Neigh | 0.0094194 | 0.0094194 | 0.0094194 | 0.0 | 10.84 Comm | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.04 Other | | 0.01541 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 45968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45968 -330.37145 -330.37145 -74.644537 151.05241 -38.477785 -336.50823 -330.37145 0 45977 -330.37302 -330.37302 28.367399 47.339777 -11.936435 49.698855 -330.37302 0 Loop time of 0.057637 on 1 procs for 9 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.371445487 -330.373018521 -330.373018521 Force two-norm initial, final = 0.484582 0.102145 Force max component initial, final = 0.417346 0.0616503 Final line search alpha, max atom move = 6.08175e-07 3.74942e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036832 | 0.036832 | 0.036832 | 0.0 | 63.90 Neigh | 0.017243 | 0.017243 | 0.017243 | 0.0 | 29.92 Comm | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.06 Other | | 0.002464 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45977 -330.4076 -330.4076 -80.337365 113.51033 -90.896234 -263.62619 -330.4076 0 46000 -330.40965 -330.40965 -71.88142 -133.26558 -142.75451 60.375834 -330.40965 0 46026 -330.41134 -330.41134 27.164923 74.389422 -10.867933 17.97328 -330.41134 0 Loop time of 0.170265 on 1 procs for 49 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.407596172 -330.411341044 -330.411341044 Force two-norm initial, final = 0.393332 0.0999989 Force max component initial, final = 0.326917 0.0922221 Final line search alpha, max atom move = 8.27285e-07 7.62939e-08 Iterations, force evaluations = 49 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11541 | 0.11541 | 0.11541 | 0.0 | 67.78 Neigh | 0.01842 | 0.01842 | 0.01842 | 0.0 | 10.82 Comm | 0.0029008 | 0.0029008 | 0.0029008 | 0.0 | 1.70 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Other | | 0.03345 | | | 19.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 46026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46026 -330.43075 -330.43075 -45.026213 118.62163 -76.578378 -177.12189 -330.43075 0 46028 -330.43079 -330.43079 81.113494 127.76837 57.340835 58.231281 -330.43079 0 Loop time of 0.050616 on 1 procs for 2 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430752751 -330.430788903 -330.430788903 Force two-norm initial, final = 0.287785 0.198239 Force max component initial, final = 0.219617 0.158386 Final line search alpha, max atom move = 1.73431e-07 2.74691e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047757 | 0.047757 | 0.047757 | 0.0 | 94.35 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 1.48 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.03 Other | | 0.001554 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46028 -330.43032 -330.43032 69.74329 156.3278 23.35424 29.547831 -330.43032 0 46029 -330.43032 -330.43032 69.74329 156.3278 23.35424 29.547831 -330.43032 0 Loop time of 0.031893 on 1 procs for 1 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430315601 -330.430315601 -330.430315601 Force two-norm initial, final = 0.209859 0.209859 Force max component initial, final = 0.19381 0.19381 Final line search alpha, max atom move = 1.96827e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017202 | 0.017202 | 0.017202 | 0.0 | 53.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.01414 | | | 44.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46029 -330.40932 -330.40932 123.79028 171.32202 24.527853 175.52097 -330.40932 0 46031 -330.40932 -330.40932 -9.0328912 29.10927 -81.845042 25.637098 -330.40932 0 Loop time of 0.0546951 on 1 procs for 2 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.409318558 -330.409318567 -330.409318567 Force two-norm initial, final = 0.307276 0.116783 Force max component initial, final = 0.217605 0.101481 Final line search alpha, max atom move = 7.54473e-07 7.65646e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050858 | 0.050858 | 0.050858 | 0.0 | 92.99 Neigh | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 1.95 Comm | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.00207 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46031 -330.36832 -330.36832 99.366878 12.930268 -51.374337 336.5447 -330.36832 0 46042 -330.36928 -330.36928 1.188266 28.163438 2.5466201 -27.14526 -330.36928 0 Loop time of 0.083519 on 1 procs for 11 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.368317262 -330.369281219 -330.369281219 Force two-norm initial, final = 0.440887 0.0631872 Force max component initial, final = 0.417291 0.0349279 Final line search alpha, max atom move = 2.18433e-06 7.62939e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071089 | 0.071089 | 0.071089 | 0.0 | 85.12 Neigh | 0.00808 | 0.00808 | 0.00808 | 0.0 | 9.67 Comm | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.04 Other | | 0.002899 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 46042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46042 -330.31245 -330.31245 141.10237 -35.467846 49.107872 409.66708 -330.31245 0 46062 -330.31477 -330.31477 43.067521 112.92905 -21.782157 38.055674 -330.31477 0 Loop time of 0.11152 on 1 procs for 20 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.312450886 -330.314772661 -330.314772661 Force two-norm initial, final = 0.537923 0.152812 Force max component initial, final = 0.508012 0.140094 Final line search alpha, max atom move = 2.6317e-07 3.68686e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079662 | 0.079662 | 0.079662 | 0.0 | 71.43 Neigh | 0.025589 | 0.025589 | 0.025589 | 0.0 | 22.95 Comm | 0.0021265 | 0.0021265 | 0.0021265 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.04 Other | | 0.004096 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 26 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 : 46062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46062 -330.24769 -330.24769 199.70879 10.767805 28.849355 559.50922 -330.24769 0 46079 -330.25052 -330.25052 40.53223 58.607448 50.958426 12.030816 -330.25052 0 Loop time of 0.0873871 on 1 procs for 17 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.247694435 -330.250515152 -330.250515152 Force two-norm initial, final = 0.719819 0.108522 Force max component initial, final = 0.693908 0.072711 Final line search alpha, max atom move = 5.06056e-07 3.67958e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051686 | 0.051686 | 0.051686 | 0.0 | 59.15 Neigh | 0.030903 | 0.030903 | 0.030903 | 0.0 | 35.36 Comm | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.04 Other | | 0.00287 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 30 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 : 46079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46079 -330.17816 -330.17816 212.56986 -49.828832 99.21201 588.32641 -330.17816 0 46100 -330.18288 -330.18288 69.652471 77.190586 49.016448 82.75038 -330.18288 0 46112 -330.18367 -330.18367 5.6661987 -0.55499088 25.254984 -7.7013968 -330.18367 0 Loop time of 0.134194 on 1 procs for 33 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.178158465 -330.183672652 -330.183672652 Force two-norm initial, final = 0.780396 0.0433906 Force max component initial, final = 0.729782 0.0313345 Final line search alpha, max atom move = 4.86965e-06 1.52588e-07 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093256 | 0.093256 | 0.093256 | 0.0 | 69.49 Neigh | 0.033508 | 0.033508 | 0.033508 | 0.0 | 24.97 Comm | 0.0023496 | 0.0023496 | 0.0023496 | 0.0 | 1.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.04 Other | | 0.005003 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46112 -330.11487 -330.11487 187.5855 -76.106792 66.036468 572.82683 -330.11487 0 46140 -330.11877 -330.11877 28.170036 20.445933 33.998162 30.066012 -330.11877 0 Loop time of 0.116993 on 1 procs for 28 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.114874569 -330.118765075 -330.118765075 Force two-norm initial, final = 0.748173 0.0731242 Force max component initial, final = 0.710737 0.0421927 Final line search alpha, max atom move = 1.17778e-06 4.96938e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096989 | 0.096989 | 0.096989 | 0.0 | 82.90 Neigh | 0.014095 | 0.014095 | 0.014095 | 0.0 | 12.05 Comm | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.05 Other | | 0.003775 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 30 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 : 46140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46140 -330.05731 -330.05731 208.11203 -26.40646 68.481914 582.26064 -330.05731 0 46183 -330.06045 -330.06045 10.524161 11.190126 12.550695 7.831661 -330.06045 0 Loop time of 0.171608 on 1 procs for 43 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.057307608 -330.060451716 -330.060451716 Force two-norm initial, final = 0.749071 0.0344037 Force max component initial, final = 0.722599 0.0155801 Final line search alpha, max atom move = 9.79379e-06 1.52588e-07 Iterations, force evaluations = 43 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097277 | 0.097277 | 0.097277 | 0.0 | 56.69 Neigh | 0.03384 | 0.03384 | 0.03384 | 0.0 | 19.72 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 10.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.05 Other | | 0.0221 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46183 -330.00802 -330.00802 175.09466 -25.943075 43.300183 507.92686 -330.00802 0 46200 -330.01072 -330.01072 62.085457 72.620376 -16.466607 130.1026 -330.01072 0 46237 -330.01232 -330.01232 7.049028 24.216811 -19.086924 16.017197 -330.01232 0 Loop time of 0.172836 on 1 procs for 54 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.008019361 -330.01231977 -330.01231977 Force two-norm initial, final = 0.655268 0.0508676 Force max component initial, final = 0.630507 0.0300715 Final line search alpha, max atom move = 4.64184e-06 1.39587e-07 Iterations, force evaluations = 54 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11442 | 0.11442 | 0.11442 | 0.0 | 66.20 Neigh | 0.048859 | 0.048859 | 0.048859 | 0.0 | 28.27 Comm | 0.0034165 | 0.0034165 | 0.0034165 | 0.0 | 1.98 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Other | | 0.006058 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46237 -329.97153 -329.97153 147.53068 -3.162015 11.446338 434.3077 -329.97153 0 46272 -329.97302 -329.97302 39.200481 22.960327 89.60525 5.0358664 -329.97302 0 Loop time of 0.173779 on 1 procs for 35 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.971531011 -329.973016883 -329.973016883 Force two-norm initial, final = 0.553902 0.116934 Force max component initial, final = 0.539249 0.11129 Final line search alpha, max atom move = 6.85545e-07 7.62939e-08 Iterations, force evaluations = 35 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13298 | 0.13298 | 0.13298 | 0.0 | 76.52 Neigh | 0.031708 | 0.031708 | 0.031708 | 0.0 | 18.25 Comm | 0.0028651 | 0.0028651 | 0.0028651 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.05 Other | | 0.006145 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 32 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 : 46272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46272 -329.94249 -329.94249 155.02585 8.1168932 118.64044 338.32022 -329.94249 0 46300 -329.94396 -329.94396 -39.328277 -124.39196 -26.031754 32.438879 -329.94396 0 46310 -329.94423 -329.94423 7.6685335 3.1845259 -4.9262119 24.747287 -329.94423 0 Loop time of 0.157685 on 1 procs for 38 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.94249107 -329.944228807 -329.944228807 Force two-norm initial, final = 0.460566 0.0383776 Force max component initial, final = 0.420134 0.0307319 Final line search alpha, max atom move = 6.73033e-06 2.06836e-07 Iterations, force evaluations = 38 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11382 | 0.11382 | 0.11382 | 0.0 | 72.18 Neigh | 0.035676 | 0.035676 | 0.035676 | 0.0 | 22.63 Comm | 0.0028551 | 0.0028551 | 0.0028551 | 0.0 | 1.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.04 Other | | 0.005252 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 43 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 : 46310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46310 -329.9249 -329.9249 91.866283 2.8405221 19.216339 253.54199 -329.9249 0 46357 -329.92673 -329.92673 25.455709 26.145579 38.351774 11.869775 -329.92673 0 Loop time of 0.153697 on 1 procs for 47 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.924903 -329.926728186 -329.926728186 Force two-norm initial, final = 0.326347 0.0621552 Force max component initial, final = 0.314915 0.0476426 Final line search alpha, max atom move = 3.20276e-06 1.52588e-07 Iterations, force evaluations = 47 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10691 | 0.10691 | 0.10691 | 0.0 | 69.56 Neigh | 0.020864 | 0.020864 | 0.020864 | 0.0 | 13.57 Comm | 0.0072908 | 0.0072908 | 0.0072908 | 0.0 | 4.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.05 Other | | 0.01855 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46357 -329.91873 -329.91873 66.810212 33.092121 51.17267 116.16584 -329.91873 0 46358 -329.91873 -329.91873 66.810212 33.092121 51.17267 116.16584 -329.91873 0 Loop time of 0.0222251 on 1 procs for 1 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.918734939 -329.918734939 -329.918734939 Force two-norm initial, final = 0.166579 0.166579 Force max component initial, final = 0.144302 0.144302 Final line search alpha, max atom move = 2.64355e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018473 | 0.018473 | 0.018473 | 0.0 | 83.12 Neigh | 0.001096 | 0.001096 | 0.001096 | 0.0 | 4.93 Comm | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001955 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 46358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46358 -329.92123 -329.92123 60.029242 39.390521 48.577692 92.119513 -329.92123 0 46359 -329.92123 -329.92123 60.029242 39.390521 48.577692 92.119513 -329.92123 0 Loop time of 0.0167041 on 1 procs for 1 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.921231147 -329.921231147 -329.921231147 Force two-norm initial, final = 0.141398 0.141398 Force max component initial, final = 0.114432 0.114432 Final line search alpha, max atom move = 3.3336e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013707 | 0.013707 | 0.013707 | 0.0 | 82.06 Neigh | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 6.70 Comm | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001382 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 46359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46359 -329.934 -329.934 6.099948 45.114448 30.939693 -57.754297 -329.934 0 46367 -329.93411 -329.93411 15.739491 6.4483708 14.18604 26.584063 -329.93411 0 Loop time of 0.025574 on 1 procs for 8 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.934003597 -329.934108765 -329.934108765 Force two-norm initial, final = 0.103024 0.0457742 Force max component initial, final = 0.0717429 0.0330245 Final line search alpha, max atom move = 3.79436e-06 1.25307e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019377 | 0.019377 | 0.019377 | 0.0 | 75.77 Neigh | 0.0034833 | 0.0034833 | 0.0034833 | 0.0 | 13.62 Comm | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.001817 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46367 -329.95651 -329.95651 -75.443064 17.636746 -13.895798 -230.07014 -329.95651 0 46395 -329.95724 -329.95724 4.0126156 -6.0161284 9.7345649 8.3194103 -329.95724 0 Loop time of 0.0619318 on 1 procs for 28 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.956512122 -329.957238096 -329.957238096 Force two-norm initial, final = 0.295899 0.0279 Force max component initial, final = 0.285788 0.0120907 Final line search alpha, max atom move = 1.26203e-05 1.52588e-07 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041541 | 0.041541 | 0.041541 | 0.0 | 67.08 Neigh | 0.013779 | 0.013779 | 0.013779 | 0.0 | 22.25 Comm | 0.0022156 | 0.0022156 | 0.0022156 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.08 Other | | 0.004348 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46395 -329.989 -329.989 -113.69167 16.655483 -22.484108 -335.24639 -329.989 0 46400 -329.9896 -329.9896 -81.669977 32.478987 173.66626 -451.15518 -329.9896 0 46405 -329.9898 -329.9898 44.827783 46.688684 29.363744 58.430922 -329.9898 0 Loop time of 0.0320868 on 1 procs for 10 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.989004352 -329.989802115 -329.989802115 Force two-norm initial, final = 0.433235 0.108473 Force max component initial, final = 0.416388 0.0725809 Final line search alpha, max atom move = 7.98788e-07 5.79768e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023938 | 0.023938 | 0.023938 | 0.0 | 74.61 Neigh | 0.0045872 | 0.0045872 | 0.0045872 | 0.0 | 14.30 Comm | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 3.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.002458 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46405 -330.02916 -330.02916 -92.264622 75.317267 -3.1633949 -348.94774 -330.02916 0 46436 -330.03244 -330.03244 17.332676 18.367044 26.100189 7.5307953 -330.03244 0 Loop time of 0.0600541 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 = linesearch alpha is zero Energy initial, next-to-last, final = -330.029155975 -330.032444773 -330.032444773 Force two-norm initial, final = 0.473381 0.0479484 Force max component initial, final = 0.433325 0.0324059 Final line search alpha, max atom move = 3.60411e-06 1.16794e-07 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040194 | 0.040194 | 0.040194 | 0.0 | 66.93 Neigh | 0.013619 | 0.013619 | 0.013619 | 0.0 | 22.68 Comm | 0.002214 | 0.002214 | 0.002214 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.08 Other | | 0.003978 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46436 -330.08142 -330.08142 -141.39958 50.108608 -5.5035256 -468.80381 -330.08142 0 46472 -330.0835 -330.0835 87.712254 133.83979 73.885047 55.411923 -330.0835 0 Loop time of 0.0693049 on 1 procs for 36 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.081422917 -330.083503612 -330.083503612 Force two-norm initial, final = 0.603299 0.208393 Force max component initial, final = 0.582054 0.166121 Final line search alpha, max atom move = 2.29634e-07 3.8147e-08 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044806 | 0.044806 | 0.044806 | 0.0 | 64.65 Neigh | 0.017169 | 0.017169 | 0.017169 | 0.0 | 24.77 Comm | 0.0026286 | 0.0026286 | 0.0026286 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.08 Other | | 0.004647 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 40 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46472 -330.13989 -330.13989 -86.321928 170.93486 40.060192 -469.96084 -330.13989 0 46500 -330.14238 -330.14238 24.065043 -46.370155 19.615311 98.949974 -330.14238 0 46515 -330.143 -330.143 15.74109 23.739582 13.424968 10.05872 -330.143 0 Loop time of 0.157691 on 1 procs for 43 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.139887365 -330.142995577 -330.142995577 Force two-norm initial, final = 0.644151 0.0451174 Force max component initial, final = 0.583323 0.0294553 Final line search alpha, max atom move = 5.80753e-06 1.71063e-07 Iterations, force evaluations = 43 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084052 | 0.084052 | 0.084052 | 0.0 | 53.30 Neigh | 0.064805 | 0.064805 | 0.064805 | 0.0 | 41.10 Comm | 0.0030696 | 0.0030696 | 0.0030696 | 0.0 | 1.95 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Other | | 0.005677 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 41 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 : 46515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46515 -330.20395 -330.20395 -159.7576 82.505567 -24.921523 -536.85683 -330.20395 0 46526 -330.20628 -330.20628 52.236232 77.658491 40.708028 38.342179 -330.20628 0 Loop time of 0.0771501 on 1 procs for 11 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.203952052 -330.206283698 -330.206283698 Force two-norm initial, final = 0.701595 0.137212 Force max component initial, final = 0.666251 0.0963373 Final line search alpha, max atom move = 3.95973e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067765 | 0.067765 | 0.067765 | 0.0 | 87.84 Neigh | 0.0051129 | 0.0051129 | 0.0051129 | 0.0 | 6.63 Comm | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.05 Other | | 0.00299 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 46526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46526 -330.26516 -330.26516 -111.44797 150.71499 -1.1582698 -483.90062 -330.26516 0 46551 -330.27094 -330.27094 26.15269 81.706141 29.902632 -33.150702 -330.27094 0 Loop time of 0.107031 on 1 procs for 25 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.265161253 -330.270938216 -330.270938216 Force two-norm initial, final = 0.669766 0.127033 Force max component initial, final = 0.600385 0.101336 Final line search alpha, max atom move = 4.03185e-07 4.0857e-08 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076513 | 0.076513 | 0.076513 | 0.0 | 71.49 Neigh | 0.024504 | 0.024504 | 0.024504 | 0.0 | 22.89 Comm | 0.0020957 | 0.0020957 | 0.0020957 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.04 Other | | 0.003873 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 46551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46551 -330.32615 -330.32615 -131.49409 146.96862 -15.153664 -526.29721 -330.32615 0 46600 -330.3321 -330.3321 29.792555 34.156687 61.257828 -6.0368497 -330.3321 0 46617 -330.33279 -330.33279 50.389341 84.412606 25.525636 41.229783 -330.33279 0 Loop time of 0.231916 on 1 procs for 66 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.326151834 -330.332792477 -330.332792477 Force two-norm initial, final = 0.70695 0.129024 Force max component initial, final = 0.65286 0.104662 Final line search alpha, max atom move = 5.24994e-07 5.49471e-08 Iterations, force evaluations = 66 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14607 | 0.14607 | 0.14607 | 0.0 | 62.98 Neigh | 0.058209 | 0.058209 | 0.058209 | 0.0 | 25.10 Comm | 0.0042558 | 0.0042558 | 0.0042558 | 0.0 | 1.84 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.05 Other | | 0.02325 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 64 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46617 -330.3801 -330.3801 -100.6621 110.74961 -15.730074 -397.00584 -330.3801 0 46628 -330.38164 -330.38164 30.130128 -16.915261 10.871254 96.434391 -330.38164 0 Loop time of 0.059283 on 1 procs for 11 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.380103025 -330.381637404 -330.381637404 Force two-norm initial, final = 0.529281 0.13579 Force max component initial, final = 0.492363 0.119631 Final line search alpha, max atom move = 4.03143e-07 4.82282e-08 Iterations, force evaluations = 11 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036225 | 0.036225 | 0.036225 | 0.0 | 61.11 Neigh | 0.019206 | 0.019206 | 0.019206 | 0.0 | 32.40 Comm | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.002576 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 46628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46628 -330.41348 -330.41348 -89.186304 -34.334898 -11.862774 -221.36124 -330.41348 0 46643 -330.41589 -330.41589 81.131938 99.391972 46.40121 97.602632 -330.41589 0 Loop time of 0.090379 on 1 procs for 15 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.413479527 -330.415893753 -330.415893753 Force two-norm initial, final = 0.308467 0.192307 Force max component initial, final = 0.274489 0.123224 Final line search alpha, max atom move = 3.09574e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077426 | 0.077426 | 0.077426 | 0.0 | 85.67 Neigh | 0.0083113 | 0.0083113 | 0.0083113 | 0.0 | 9.20 Comm | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Other | | 0.003095 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46643 -330.4296 -330.4296 14.241973 57.092399 54.73526 -69.101739 -330.4296 0 46651 -330.43036 -330.43036 36.407869 31.096333 29.036346 49.090929 -330.43036 0 Loop time of 0.0687091 on 1 procs for 8 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.429600557 -330.43036098 -330.43036098 Force two-norm initial, final = 0.166127 0.0970679 Force max component initial, final = 0.0856705 0.0608663 Final line search alpha, max atom move = 8.45287e-07 5.14495e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050459 | 0.050459 | 0.050459 | 0.0 | 73.44 Neigh | 0.015436 | 0.015436 | 0.015436 | 0.0 | 22.47 Comm | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.03 Other | | 0.001772 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 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 : 46651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46651 -330.4237 -330.4237 36.506699 -23.593359 74.855111 58.258347 -330.4237 0 46676 -330.42518 -330.42518 75.761154 134.3981 58.698998 34.186365 -330.42518 0 Loop time of 0.0861061 on 1 procs for 25 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.423702091 -330.425180558 -330.425180558 Force two-norm initial, final = 0.134885 0.189722 Force max component initial, final = 0.0928002 0.166636 Final line search alpha, max atom move = 2.28923e-07 3.8147e-08 Iterations, force evaluations = 25 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059074 | 0.059074 | 0.059074 | 0.0 | 68.61 Neigh | 0.0091317 | 0.0091317 | 0.0091317 | 0.0 | 10.61 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 17.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.05 Other | | 0.003014 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46676 -330.39827 -330.39827 136.21619 60.00785 135.74444 212.89629 -330.39827 0 46689 -330.39886 -330.39886 9.3940451 22.818469 -29.278237 34.641902 -330.39886 0 Loop time of 0.0646901 on 1 procs for 13 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.398269104 -330.398860614 -330.398860614 Force two-norm initial, final = 0.330755 0.0712018 Force max component initial, final = 0.263921 0.0429461 Final line search alpha, max atom move = 1.6131e-06 6.92763e-08 Iterations, force evaluations = 13 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034546 | 0.034546 | 0.034546 | 0.0 | 53.40 Neigh | 0.014078 | 0.014078 | 0.014078 | 0.0 | 21.76 Comm | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Other | | 0.01493 | | | 23.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46689 -330.35491 -330.35491 112.67596 -79.270361 62.649747 354.64848 -330.35491 0 46700 -330.35621 -330.35621 -30.480964 -39.368168 -29.431405 -22.643319 -330.35621 0 46706 -330.35647 -330.35647 35.90038 114.17513 12.863282 -19.337271 -330.35647 0 Loop time of 0.0594699 on 1 procs for 17 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.354908162 -330.356473877 -330.356473877 Force two-norm initial, final = 0.480066 0.148875 Force max component initial, final = 0.439704 0.141615 Final line search alpha, max atom move = 5.37755e-07 7.61542e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030817 | 0.030817 | 0.030817 | 0.0 | 51.82 Neigh | 0.023587 | 0.023587 | 0.023587 | 0.0 | 39.66 Comm | 0.0016792 | 0.0016792 | 0.0016792 | 0.0 | 2.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.06 Other | | 0.003337 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46706 -330.30177 -330.30177 166.3685 -0.77626308 102.54916 397.3326 -330.30177 0 46728 -330.30345 -330.30345 4.8237146 -3.3073323 -38.802978 56.581454 -330.30345 0 Loop time of 0.048321 on 1 procs for 22 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.301771679 -330.303453214 -330.303453214 Force two-norm initial, final = 0.527448 0.0893243 Force max component initial, final = 0.492673 0.0701548 Final line search alpha, max atom move = 1.38462e-06 9.71376e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030198 | 0.030198 | 0.030198 | 0.0 | 62.49 Neigh | 0.013279 | 0.013279 | 0.013279 | 0.0 | 27.48 Comm | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.002971 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 28 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 : 46728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46728 -330.243 -330.243 158.83606 -104.79735 41.339875 539.96565 -330.243 0 46752 -330.24592 -330.24592 19.444333 36.203243 24.015315 -1.8855592 -330.24592 0 Loop time of 0.0457189 on 1 procs for 24 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.242999387 -330.245915694 -330.245915694 Force two-norm initial, final = 0.706304 0.0616877 Force max component initial, final = 0.669651 0.0449167 Final line search alpha, max atom move = 1.89274e-06 8.50156e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030379 | 0.030379 | 0.030379 | 0.0 | 66.45 Neigh | 0.010796 | 0.010796 | 0.010796 | 0.0 | 23.61 Comm | 0.001651 | 0.001651 | 0.001651 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.002854 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46752 -330.28527 -330.28527 -118.08655 -2.8129985 44.477523 -395.92418 -330.28527 0 46773 -330.28649 -330.28649 29.457837 46.3854 79.48618 -37.498071 -330.28649 0 Loop time of 0.0738089 on 1 procs for 21 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.285270828 -330.286485093 -330.286485093 Force two-norm initial, final = 0.509959 0.124283 Force max component initial, final = 0.491099 0.0985701 Final line search alpha, max atom move = 4.08284e-07 4.02446e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055638 | 0.055638 | 0.055638 | 0.0 | 75.38 Neigh | 0.0057814 | 0.0057814 | 0.0057814 | 0.0 | 7.83 Comm | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.05 Other | | 0.01096 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 46773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46773 -330.23119 -330.23119 189.19416 -27.008361 157.57426 437.01657 -330.23119 0 46788 -330.23304 -330.23304 37.909056 27.456451 58.383785 27.886933 -330.23304 0 Loop time of 0.0729001 on 1 procs for 15 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.231185241 -330.23304046 -330.23304046 Force two-norm initial, final = 0.600585 0.0939018 Force max component initial, final = 0.541975 0.0724167 Final line search alpha, max atom move = 1.05354e-06 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062617 | 0.062617 | 0.062617 | 0.0 | 85.89 Neigh | 0.0066447 | 0.0066447 | 0.0066447 | 0.0 | 9.11 Comm | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.05 Other | | 0.002397 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 46788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46788 -330.18094 -330.18094 198.12101 -30.151546 120.14395 504.37064 -330.18094 0 46800 -330.18358 -330.18358 51.723039 43.280624 71.939804 39.948689 -330.18358 0 46828 -330.18428 -330.18428 25.035312 -6.8895704 50.204954 31.790552 -330.18428 0 Loop time of 0.15169 on 1 procs for 40 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.180936051 -330.184275627 -330.184275627 Force two-norm initial, final = 0.670355 0.0776599 Force max component initial, final = 0.625617 0.0622889 Final line search alpha, max atom move = 1.69906e-06 1.05832e-07 Iterations, force evaluations = 40 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082402 | 0.082402 | 0.082402 | 0.0 | 54.32 Neigh | 0.040948 | 0.040948 | 0.040948 | 0.0 | 26.99 Comm | 0.022984 | 0.022984 | 0.022984 | 0.0 | 15.15 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.04 Other | | 0.005285 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 50 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 : 46828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46828 -330.13986 -330.13986 165.96706 -57.340272 93.10687 462.13459 -330.13986 0 46846 -330.14174 -330.14174 19.144979 17.983207 18.233252 21.218477 -330.14174 0 Loop time of 0.075808 on 1 procs for 18 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.139859032 -330.141742425 -330.141742425 Force two-norm initial, final = 0.608978 0.0615558 Force max component initial, final = 0.573348 0.0263208 Final line search alpha, max atom move = 2.89861e-06 7.62939e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061686 | 0.061686 | 0.061686 | 0.0 | 81.37 Neigh | 0.01004 | 0.01004 | 0.01004 | 0.0 | 13.24 Comm | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.04 Other | | 0.00257 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 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 : 46846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46846 -330.10605 -330.10605 133.73527 -26.873696 45.011414 383.06811 -330.10605 0 46890 -330.10864 -330.10864 5.5036921 2.7985161 16.911622 -3.1990616 -330.10864 0 Loop time of 0.142238 on 1 procs for 44 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.106045576 -330.108644199 -330.108644199 Force two-norm initial, final = 0.498614 0.0304602 Force max component initial, final = 0.475341 0.0209899 Final line search alpha, max atom move = 6.67815e-06 1.40174e-07 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080326 | 0.080326 | 0.080326 | 0.0 | 56.47 Neigh | 0.022046 | 0.022046 | 0.022046 | 0.0 | 15.50 Comm | 0.0030234 | 0.0030234 | 0.0030234 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.04 Other | | 0.03678 | | | 25.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 49 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 : 46890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46890 -330.08364 -330.08364 88.737782 -29.001377 31.257379 263.95734 -330.08364 0 46900 -330.08414 -330.08414 -5.9700378 -57.79758 -28.445677 68.333144 -330.08414 0 46913 -330.08443 -330.08443 35.41155 22.082592 27.747904 56.404153 -330.08443 0 Loop time of 0.0975721 on 1 procs for 23 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.083635049 -330.08442549 -330.08442549 Force two-norm initial, final = 0.342243 0.0867817 Force max component initial, final = 0.327594 0.0699969 Final line search alpha, max atom move = 1.07364e-06 7.51512e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066738 | 0.066738 | 0.066738 | 0.0 | 68.40 Neigh | 0.02558 | 0.02558 | 0.02558 | 0.0 | 26.22 Comm | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 1.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.04 Other | | 0.003299 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 30 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 : 46913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46913 -330.07038 -330.07038 87.024451 5.8302112 34.416829 220.82631 -330.07038 0 46948 -330.07111 -330.07111 5.2842389 7.6782059 11.090484 -2.9159732 -330.07111 0 Loop time of 0.14548 on 1 procs for 35 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.070377132 -330.071110796 -330.071110796 Force two-norm initial, final = 0.282312 0.0282099 Force max component initial, final = 0.274087 0.0137672 Final line search alpha, max atom move = 7.62939e-06 1.05035e-07 Iterations, force evaluations = 35 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085656 | 0.085656 | 0.085656 | 0.0 | 58.88 Neigh | 0.052173 | 0.052173 | 0.052173 | 0.0 | 35.86 Comm | 0.0026498 | 0.0026498 | 0.0026498 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.04 Other | | 0.004948 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 38 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 : 46948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46948 -330.06868 -330.06868 24.521307 10.667535 13.983374 48.913012 -330.06868 0 46951 -330.06868 -330.06868 16.478096 4.0458117 7.0466575 38.341817 -330.06868 0 Loop time of 0.0530488 on 1 procs for 3 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.06868182 -330.068682195 -330.068682195 Force two-norm initial, final = 0.0691004 0.0545772 Force max component initial, final = 0.0607163 0.0475943 Final line search alpha, max atom move = 3.20601e-06 1.52588e-07 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035266 | 0.035266 | 0.035266 | 0.0 | 66.48 Neigh | 0.0026429 | 0.0026429 | 0.0026429 | 0.0 | 4.98 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 24.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Other | | 0.002088 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46951 -330.07774 -330.07774 4.0929949 25.739162 7.5866573 -21.046835 -330.07774 0 46952 -330.07774 -330.07774 4.0929949 25.739162 7.5866573 -21.046835 -330.07774 0 Loop time of 0.0291009 on 1 procs for 1 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.077740755 -330.077740755 -330.077740755 Force two-norm initial, final = 0.0501273 0.0501273 Force max component initial, final = 0.0319506 0.0319506 Final line search alpha, max atom move = 4.77575e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026076 | 0.026076 | 0.026076 | 0.0 | 89.61 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 3.87 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.04 Other | | 0.001349 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46952 -330.09731 -330.09731 -40.462862 61.519946 3.7746886 -186.68322 -330.09731 0 46972 -330.09779 -330.09779 14.97246 12.808033 15.907663 16.201685 -330.09779 0 Loop time of 0.0731342 on 1 procs for 20 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.097308689 -330.097787059 -330.097787059 Force two-norm initial, final = 0.255146 0.0355849 Force max component initial, final = 0.231734 0.0201132 Final line search alpha, max atom move = 6.51038e-06 1.30944e-07 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053991 | 0.053991 | 0.053991 | 0.0 | 73.82 Neigh | 0.008229 | 0.008229 | 0.008229 | 0.0 | 11.25 Comm | 0.001405 | 0.001405 | 0.001405 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.04 Other | | 0.009479 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46972 -330.12671 -330.12671 -61.052313 58.162361 3.409453 -244.72875 -330.12671 0 46993 -330.12735 -330.12735 0.29374451 34.752285 -69.432118 35.561066 -330.12735 0 Loop time of 0.083431 on 1 procs for 21 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.126712204 -330.127349425 -330.127349425 Force two-norm initial, final = 0.323943 0.106811 Force max component initial, final = 0.303764 0.0861628 Final line search alpha, max atom move = 8.3502e-07 7.19477e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030664 | 0.030664 | 0.030664 | 0.0 | 36.75 Neigh | 0.031628 | 0.031628 | 0.031628 | 0.0 | 37.91 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 21.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.04 Other | | 0.00344 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46993 -330.16396 -330.16396 -103.92984 84.27661 -94.184136 -301.882 -330.16396 0 47000 -330.16477 -330.16477 -31.564729 -42.859116 -98.226515 46.391443 -330.16477 0 47008 -330.16492 -330.16492 52.557972 15.342563 33.541248 108.7901 -330.16492 0 Loop time of 0.0409479 on 1 procs for 15 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.163956602 -330.164921238 -330.164921238 Force two-norm initial, final = 0.422157 0.147398 Force max component initial, final = 0.374672 0.135038 Final line search alpha, max atom move = 4.44491e-07 6.00231e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029888 | 0.029888 | 0.029888 | 0.0 | 72.99 Neigh | 0.0065575 | 0.0065575 | 0.0065575 | 0.0 | 16.01 Comm | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 3.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.00304 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47008 -330.2074 -330.2074 -75.274894 63.485195 -5.5315009 -283.77838 -330.2074 0 47025 -330.20938 -330.20938 45.345807 38.477322 28.513292 69.046807 -330.20938 0 Loop time of 0.0523839 on 1 procs for 17 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.207400172 -330.209384281 -330.209384281 Force two-norm initial, final = 0.388398 0.121493 Force max component initial, final = 0.35214 0.0856867 Final line search alpha, max atom move = 4.45191e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032899 | 0.032899 | 0.032899 | 0.0 | 62.80 Neigh | 0.013923 | 0.013923 | 0.013923 | 0.0 | 26.58 Comm | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.07 Other | | 0.003553 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 26 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 : 47025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47025 -330.25738 -330.25738 -101.61983 87.88359 -27.842676 -364.9004 -330.25738 0 47047 -330.25947 -330.25947 59.24306 67.940418 26.694691 83.094071 -330.25947 0 Loop time of 0.0537632 on 1 procs for 22 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.257384304 -330.259474439 -330.259474439 Force two-norm initial, final = 0.480942 0.146656 Force max component initial, final = 0.452732 0.103107 Final line search alpha, max atom move = 2.75433e-07 2.8399e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033295 | 0.033295 | 0.033295 | 0.0 | 61.93 Neigh | 0.014841 | 0.014841 | 0.014841 | 0.0 | 27.60 Comm | 0.0020914 | 0.0020914 | 0.0020914 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.07 Other | | 0.003498 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 28 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 : 47047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47047 -330.31012 -330.31012 -91.423294 131.76293 -45.931248 -360.10156 -330.31012 0 47091 -330.31232 -330.31232 17.709669 4.8282474 -20.629338 68.930098 -330.31232 0 Loop time of 0.079385 on 1 procs for 44 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.310124205 -330.312324462 -330.312324462 Force two-norm initial, final = 0.497815 0.101038 Force max component initial, final = 0.446695 0.0855225 Final line search alpha, max atom move = 8.92092e-07 7.62939e-08 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053343 | 0.053343 | 0.053343 | 0.0 | 67.19 Neigh | 0.017315 | 0.017315 | 0.017315 | 0.0 | 21.81 Comm | 0.0029035 | 0.0029035 | 0.0029035 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.09 Other | | 0.005752 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47091 -330.36122 -330.36122 -121.30197 92.297652 -108.12393 -348.07963 -330.36122 0 47100 -330.36222 -330.36222 13.717005 57.963899 86.18506 -102.99794 -330.36222 0 47102 -330.36225 -330.36225 52.319936 28.607624 51.15823 77.193954 -330.36225 0 Loop time of 0.0284381 on 1 procs for 11 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.361217694 -330.362254846 -330.362254846 Force two-norm initial, final = 0.481367 0.126723 Force max component initial, final = 0.431726 0.0957567 Final line search alpha, max atom move = 4.24756e-07 4.06733e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020389 | 0.020389 | 0.020389 | 0.0 | 71.70 Neigh | 0.0051222 | 0.0051222 | 0.0051222 | 0.0 | 18.01 Comm | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 3.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.001933 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 47102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47102 -330.40226 -330.40226 -63.068127 120.02247 -42.317085 -266.90977 -330.40226 0 47105 -330.40236 -330.40236 66.509852 93.018492 51.624301 54.886762 -330.40236 0 Loop time of 0.027359 on 1 procs for 3 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.402256598 -330.402355235 -330.402355235 Force two-norm initial, final = 0.39253 0.203567 Force max component initial, final = 0.33099 0.115319 Final line search alpha, max atom move = 1.65398e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023208 | 0.023208 | 0.023208 | 0.0 | 84.83 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 2.71 Comm | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.11 Other | | 0.002607 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47105 -330.42793 -330.42793 -14.668689 167.49815 -34.734529 -176.76969 -330.42793 0 47127 -330.43222 -330.43222 47.00465 32.092174 -4.6835011 113.60528 -330.43222 0 Loop time of 0.0800099 on 1 procs for 22 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.427925964 -330.432218384 -330.432218384 Force two-norm initial, final = 0.373078 0.156212 Force max component initial, final = 0.219181 0.140884 Final line search alpha, max atom move = 2.70768e-07 3.8147e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04874 | 0.04874 | 0.04874 | 0.0 | 60.92 Neigh | 0.025706 | 0.025706 | 0.025706 | 0.0 | 32.13 Comm | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 2.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.06 Other | | 0.003754 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47127 -330.44174 -330.44174 9.5254592 96.699579 -77.960083 9.8368815 -330.44174 0 47128 -330.44174 -330.44174 9.5254592 96.699579 -77.960083 9.8368815 -330.44174 0 Loop time of 0.023104 on 1 procs for 1 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.441743298 -330.441743298 -330.441743298 Force two-norm initial, final = 0.172348 0.172348 Force max component initial, final = 0.11989 0.11989 Final line search alpha, max atom move = 3.18184e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021353 | 0.021353 | 0.021353 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.06 Other | | 0.001323 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47128 -330.43104 -330.43104 36.3284 150.94618 -118.50556 76.544582 -330.43104 0 47130 -330.43104 -330.43104 4.4583079 97.00725 -117.11739 33.485066 -330.43104 0 Loop time of 0.0302811 on 1 procs for 2 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431038559 -330.43104338 -330.43104338 Force two-norm initial, final = 0.262109 0.200902 Force max component initial, final = 0.187145 0.145213 Final line search alpha, max atom move = 2.62696e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028405 | 0.028405 | 0.028405 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.001413 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 47130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47130 -330.39957 -330.39957 94.063869 132.57653 -124.69857 274.31365 -330.39957 0 47147 -330.40016 -330.40016 6.7287334 36.519338 8.4178454 -24.750983 -330.40016 0 Loop time of 0.101333 on 1 procs for 17 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.399573772 -330.40016035 -330.40016035 Force two-norm initial, final = 0.415522 0.0649984 Force max component initial, final = 0.340109 0.0452797 Final line search alpha, max atom move = 1.94719e-06 8.81682e-08 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046185 | 0.046185 | 0.046185 | 0.0 | 45.58 Neigh | 0.044387 | 0.044387 | 0.044387 | 0.0 | 43.80 Comm | 0.0017664 | 0.0017664 | 0.0017664 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.04 Other | | 0.008953 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 21 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 : 47147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47147 -330.34934 -330.34934 142.31675 29.988827 26.226706 370.73473 -330.34934 0 47162 -330.35107 -330.35107 1.3142544 2.7739797 -2.7214277 3.8902113 -330.35107 0 Loop time of 0.092041 on 1 procs for 15 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.349337278 -330.351074985 -330.351074985 Force two-norm initial, final = 0.491328 0.0303923 Force max component initial, final = 0.459698 0.00616892 Final line search alpha, max atom move = 7.62939e-06 4.70651e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06516 | 0.06516 | 0.06516 | 0.0 | 70.79 Neigh | 0.010892 | 0.010892 | 0.010892 | 0.0 | 11.83 Comm | 0.001524 | 0.001524 | 0.001524 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.04 Other | | 0.01443 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 24 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 : 47162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47162 -330.28575 -330.28575 161.33177 -58.7604 29.446023 513.3097 -330.28575 0 47195 -330.28903 -330.28903 3.1731218 2.2879915 6.3124823 0.91889165 -330.28903 0 Loop time of 0.133174 on 1 procs for 33 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.285748607 -330.289034412 -330.289034412 Force two-norm initial, final = 0.674021 0.020835 Force max component initial, final = 0.636584 0.00782986 Final line search alpha, max atom move = 1.52588e-05 1.19474e-07 Iterations, force evaluations = 33 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095033 | 0.095033 | 0.095033 | 0.0 | 71.36 Neigh | 0.0307 | 0.0307 | 0.0307 | 0.0 | 23.05 Comm | 0.0024524 | 0.0024524 | 0.0024524 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.04 Other | | 0.004929 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 31 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 : 47195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47195 -330.21569 -330.21569 173.8092 -99.731459 42.974064 578.185 -330.21569 0 47200 -330.2172 -330.2172 -215.87733 -618.95041 -742.84194 714.16036 -330.2172 0 47217 -330.21926 -330.21926 24.39927 8.0895166 58.132877 6.9754162 -330.21926 0 Loop time of 0.11374 on 1 procs for 22 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.215692785 -330.219262327 -330.219262327 Force two-norm initial, final = 0.760803 0.0820373 Force max component initial, final = 0.71717 0.0721228 Final line search alpha, max atom move = 1.75539e-06 1.26604e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080914 | 0.080914 | 0.080914 | 0.0 | 71.14 Neigh | 0.026407 | 0.026407 | 0.026407 | 0.0 | 23.22 Comm | 0.0021365 | 0.0021365 | 0.0021365 | 0.0 | 1.88 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.04 Other | | 0.004218 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 27 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 : 47217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47217 -330.14371 -330.14371 207.25734 -93.957155 95.118792 620.61038 -330.14371 0 47258 -330.14847 -330.14847 48.119346 81.305731 13.861226 49.191082 -330.14847 0 Loop time of 0.155879 on 1 procs for 41 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.143713952 -330.148470013 -330.148470013 Force two-norm initial, final = 0.819174 0.122043 Force max component initial, final = 0.769939 0.100921 Final line search alpha, max atom move = 7.55977e-07 7.62939e-08 Iterations, force evaluations = 41 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086293 | 0.086293 | 0.086293 | 0.0 | 55.36 Neigh | 0.045923 | 0.045923 | 0.045923 | 0.0 | 29.46 Comm | 0.0026326 | 0.0026326 | 0.0026326 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.03 Other | | 0.02098 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47258 -330.07742 -330.07742 240.64366 12.491078 48.702742 660.73715 -330.07742 0 47300 -330.08183 -330.08183 147.04233 67.693263 152.50499 220.92874 -330.08183 0 47311 -330.08206 -330.08206 16.286284 19.370692 14.284598 15.203563 -330.08206 0 Loop time of 0.197426 on 1 procs for 53 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.07742062 -330.082060616 -330.082060616 Force two-norm initial, final = 0.848463 0.0417683 Force max component initial, final = 0.819894 0.0240463 Final line search alpha, max atom move = 4.40422e-06 1.05905e-07 Iterations, force evaluations = 53 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10605 | 0.10605 | 0.10605 | 0.0 | 53.72 Neigh | 0.057406 | 0.057406 | 0.057406 | 0.0 | 29.08 Comm | 0.0036304 | 0.0036304 | 0.0036304 | 0.0 | 1.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Other | | 0.03025 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 60 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 : 47311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47311 -330.02032 -330.02032 204.70035 -19.439852 47.493584 586.04731 -330.02032 0 47370 -330.02404 -330.02404 16.410681 -3.744181 35.148771 17.827452 -330.02404 0 Loop time of 0.176604 on 1 procs for 59 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.020323948 -330.024040514 -330.024040514 Force two-norm initial, final = 0.752916 0.0537145 Force max component initial, final = 0.727424 0.043642 Final line search alpha, max atom move = 3.4006e-06 1.48409e-07 Iterations, force evaluations = 59 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096567 | 0.096567 | 0.096567 | 0.0 | 54.68 Neigh | 0.05428 | 0.05428 | 0.05428 | 0.0 | 30.74 Comm | 0.0036812 | 0.0036812 | 0.0036812 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.05 Other | | 0.02199 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47370 -329.9735 -329.9735 185.62953 -32.352448 68.804269 520.43678 -329.9735 0 47396 -329.97549 -329.97549 7.5809233 2.22192 22.144162 -1.6233121 -329.97549 0 Loop time of 0.0504909 on 1 procs for 26 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.973502553 -329.975493268 -329.975493268 Force two-norm initial, final = 0.672311 0.0346613 Force max component initial, final = 0.646155 0.0275005 Final line search alpha, max atom move = 7.20223e-06 1.98065e-07 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031888 | 0.031888 | 0.031888 | 0.0 | 63.16 Neigh | 0.013744 | 0.013744 | 0.013744 | 0.0 | 27.22 Comm | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.06 Other | | 0.002908 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47396 -329.93511 -329.93511 153.76086 -21.036972 56.962191 425.35737 -329.93511 0 47400 -329.93531 -329.93531 -125.5795 -258.10085 -270.15739 151.51975 -329.93531 0 47431 -329.93736 -329.93736 8.6991968 8.718128 6.9739304 10.405532 -329.93736 0 Loop time of 0.078547 on 1 procs for 35 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.935108942 -329.937356346 -329.937356346 Force two-norm initial, final = 0.554509 0.0368022 Force max component initial, final = 0.528231 0.0129211 Final line search alpha, max atom move = 5.90458e-06 7.62939e-08 Iterations, force evaluations = 35 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050378 | 0.050378 | 0.050378 | 0.0 | 64.14 Neigh | 0.020058 | 0.020058 | 0.020058 | 0.0 | 25.54 Comm | 0.0028868 | 0.0028868 | 0.0028868 | 0.0 | 3.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.08 Other | | 0.005145 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 48 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 : 47431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47431 -329.90836 -329.90836 127.24803 -1.3695929 40.535089 342.57858 -329.90836 0 47469 -329.91009 -329.91009 24.778777 31.235243 -21.006686 64.107774 -329.91009 0 Loop time of 0.0697119 on 1 procs for 38 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.908360871 -329.910091129 -329.910091129 Force two-norm initial, final = 0.440301 0.10704 Force max component initial, final = 0.42552 0.0796277 Final line search alpha, max atom move = 6.17777e-07 4.91921e-08 Iterations, force evaluations = 38 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045502 | 0.045502 | 0.045502 | 0.0 | 65.27 Neigh | 0.017366 | 0.017366 | 0.017366 | 0.0 | 24.91 Comm | 0.0024784 | 0.0024784 | 0.0024784 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.08 Other | | 0.004312 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 40 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 : 47469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47469 -329.89235 -329.89235 108.445 34.375621 5.378005 285.58137 -329.89235 0 47490 -329.8929 -329.8929 75.815848 101.43477 38.890653 87.122119 -329.8929 0 Loop time of 0.0489571 on 1 procs for 21 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.892351446 -329.892895564 -329.892895564 Force two-norm initial, final = 0.363128 0.17439 Force max component initial, final = 0.35478 0.12603 Final line search alpha, max atom move = 3.02682e-07 3.8147e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031757 | 0.031757 | 0.031757 | 0.0 | 64.87 Neigh | 0.012116 | 0.012116 | 0.012116 | 0.0 | 24.75 Comm | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.08 Other | | 0.00321 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47490 -329.88539 -329.88539 116.41198 109.09839 51.843302 188.29426 -329.88539 0 47500 -329.8856 -329.8856 105.94585 223.17929 17.508219 77.150035 -329.8856 0 47548 -329.88662 -329.88662 13.449651 30.56483 -14.981582 24.765706 -329.88662 0 Loop time of 0.090616 on 1 procs for 58 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.885392128 -329.886620139 -329.886620139 Force two-norm initial, final = 0.281319 0.0631559 Force max component initial, final = 0.233933 0.0379762 Final line search alpha, max atom move = 2.7855e-06 1.05783e-07 Iterations, force evaluations = 58 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058 | 0.058 | 0.058 | 0.0 | 64.01 Neigh | 0.023231 | 0.023231 | 0.023231 | 0.0 | 25.64 Comm | 0.0033815 | 0.0033815 | 0.0033815 | 0.0 | 3.73 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.07 Other | | 0.005918 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 56 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 : 47548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47548 -329.88911 -329.88911 3.4767407 35.302208 -18.981914 -5.890072 -329.88911 0 47561 -329.88935 -329.88935 39.363419 -5.945138 59.509343 64.526051 -329.88935 0 Loop time of 0.0289252 on 1 procs for 13 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.889109596 -329.889354226 -329.889354226 Force two-norm initial, final = 0.0610246 0.117043 Force max component initial, final = 0.0438646 0.0801774 Final line search alpha, max atom move = 7.4459e-07 5.96993e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022049 | 0.022049 | 0.022049 | 0.0 | 76.23 Neigh | 0.0038533 | 0.0038533 | 0.0038533 | 0.0 | 13.32 Comm | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002065 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47561 -329.90118 -329.90118 -17.523612 -3.5283983 38.908613 -87.951052 -329.90118 0 47575 -329.90161 -329.90161 20.590234 11.912901 28.849843 21.007958 -329.90161 0 Loop time of 0.0300658 on 1 procs for 14 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.901180556 -329.901610625 -329.901610625 Force two-norm initial, final = 0.142786 0.0526339 Force max component initial, final = 0.10928 0.0358428 Final line search alpha, max atom move = 3.29471e-06 1.18092e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022607 | 0.022607 | 0.022607 | 0.0 | 75.19 Neigh | 0.0042801 | 0.0042801 | 0.0042801 | 0.0 | 14.24 Comm | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002159 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 47575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47575 -329.92292 -329.92292 -74.20198 19.963519 -3.5466957 -239.02276 -329.92292 0 47590 -329.92349 -329.92349 122.8797 107.16373 57.44516 204.03022 -329.92349 0 Loop time of 0.0362699 on 1 procs for 15 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.922921081 -329.923490066 -329.923490066 Force two-norm initial, final = 0.306947 0.296094 Force max component initial, final = 0.296965 0.253511 Final line search alpha, max atom move = 1.17306e-07 2.97384e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025322 | 0.025322 | 0.025322 | 0.0 | 69.82 Neigh | 0.0074084 | 0.0074084 | 0.0074084 | 0.0 | 20.43 Comm | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002253 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47590 -329.95375 -329.95375 0.66548238 125.22399 19.668179 -142.89573 -329.95375 0 47600 -329.95495 -329.95495 -6.4534951 -294.84594 142.08995 133.3955 -329.95495 0 47617 -329.95531 -329.95531 3.2739168 5.0097138 17.96118 -13.149143 -329.95531 0 Loop time of 0.0510318 on 1 procs for 27 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.953747242 -329.955305575 -329.955305575 Force two-norm initial, final = 0.264995 0.039339 Force max component initial, final = 0.177495 0.0223101 Final line search alpha, max atom move = 6.83942e-06 1.52588e-07 Iterations, force evaluations = 27 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039452 | 0.039452 | 0.039452 | 0.0 | 77.31 Neigh | 0.0060692 | 0.0060692 | 0.0060692 | 0.0 | 11.89 Comm | 0.0017383 | 0.0017383 | 0.0017383 | 0.0 | 3.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.003712 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 47617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47617 -329.99448 -329.99448 -141.33927 29.430463 -19.846072 -433.60221 -329.99448 0 47631 -329.99625 -329.99625 42.502561 51.701855 -11.597962 87.403788 -329.99625 0 Loop time of 0.0301859 on 1 procs for 14 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.994482812 -329.996247967 -329.996247967 Force two-norm initial, final = 0.560097 0.139418 Force max component initial, final = 0.538561 0.108577 Final line search alpha, max atom move = 3.32349e-07 3.60854e-08 Iterations, force evaluations = 14 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023128 | 0.023128 | 0.023128 | 0.0 | 76.62 Neigh | 0.004003 | 0.004003 | 0.004003 | 0.0 | 13.26 Comm | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002029 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 47631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47631 -330.04386 -330.04386 -123.09363 74.298953 -47.0832 -396.49665 -330.04386 0 47700 -330.04894 -330.04894 -8.7834984 -3.2522741 -11.698243 -11.399978 -330.04894 0 47709 -330.04899 -330.04899 11.81301 15.27338 -7.9695021 28.135153 -330.04899 0 Loop time of 0.147044 on 1 procs for 78 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.043861803 -330.048988306 -330.048988306 Force two-norm initial, final = 0.526348 0.0449721 Force max component initial, final = 0.492353 0.0349402 Final line search alpha, max atom move = 5.72972e-06 2.00198e-07 Iterations, force evaluations = 78 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10454 | 0.10454 | 0.10454 | 0.0 | 71.10 Neigh | 0.030273 | 0.030273 | 0.030273 | 0.0 | 20.59 Comm | 0.0045156 | 0.0045156 | 0.0045156 | 0.0 | 3.07 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.06 Other | | 0.007601 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 47709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47709 -330.10561 -330.10561 -171.01531 44.193838 -41.912878 -515.32688 -330.10561 0 47719 -330.1079 -330.1079 52.02836 58.113003 46.488939 51.483138 -330.1079 0 Loop time of 0.059274 on 1 procs for 10 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.105607003 -330.107896792 -330.107896792 Force two-norm initial, final = 0.670529 0.134074 Force max component initial, final = 0.639775 0.072118 Final line search alpha, max atom move = 3.37391e-07 2.4332e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022031 | 0.022031 | 0.022031 | 0.0 | 37.17 Neigh | 0.018343 | 0.018343 | 0.018343 | 0.0 | 30.95 Comm | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.04 Other | | 0.01776 | | | 29.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47719 -330.16761 -330.16761 -128.04007 103.25541 13.546687 -500.92231 -330.16761 0 47797 -330.17661 -330.17661 13.454151 28.443306 -2.3425734 14.261719 -330.17661 0 Loop time of 0.226031 on 1 procs for 78 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.167608193 -330.176608243 -330.176608243 Force two-norm initial, final = 0.678296 0.064808 Force max component initial, final = 0.621727 0.0352886 Final line search alpha, max atom move = 2.162e-06 7.62939e-08 Iterations, force evaluations = 78 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13599 | 0.13599 | 0.13599 | 0.0 | 60.17 Neigh | 0.052957 | 0.052957 | 0.052957 | 0.0 | 23.43 Comm | 0.0039649 | 0.0039649 | 0.0039649 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.04 Other | | 0.03302 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 47797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47797 -330.24252 -330.24252 -167.39209 106.35836 -38.496434 -570.03818 -330.24252 0 47800 -330.24281 -330.24281 65.390085 -80.659299 9.2360901 267.59346 -330.24281 0 47831 -330.24558 -330.24558 -8.6562732 -22.669518 -4.8703117 1.5710102 -330.24558 0 Loop time of 0.069206 on 1 procs for 34 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.242524411 -330.245577035 -330.245577035 Force two-norm initial, final = 0.744005 0.0363307 Force max component initial, final = 0.707335 0.028116 Final line search alpha, max atom move = 5.64483e-06 1.5871e-07 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047627 | 0.047627 | 0.047627 | 0.0 | 68.82 Neigh | 0.016082 | 0.016082 | 0.016082 | 0.0 | 23.24 Comm | 0.0019538 | 0.0019538 | 0.0019538 | 0.0 | 2.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.06 Other | | 0.003486 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47831 -330.30706 -330.30706 -181.69404 41.272738 -38.973003 -547.38187 -330.30706 0 47841 -330.30933 -330.30933 44.616908 46.208796 42.780806 44.861122 -330.30933 0 Loop time of 0.030916 on 1 procs for 10 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.3070639 -330.309327963 -330.309327963 Force two-norm initial, final = 0.706875 0.119701 Force max component initial, final = 0.679083 0.0573015 Final line search alpha, max atom move = 7.79962e-07 4.4693e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022722 | 0.022722 | 0.022722 | 0.0 | 73.50 Neigh | 0.0046501 | 0.0046501 | 0.0046501 | 0.0 | 15.04 Comm | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.11 Other | | 0.002454 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 47841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47841 -330.36019 -330.36019 -117.00136 62.835304 15.253635 -429.09302 -330.36019 0 47859 -330.36547 -330.36547 41.423097 20.319008 39.032388 64.917893 -330.36547 0 Loop time of 0.0523882 on 1 procs for 18 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.360188427 -330.365472168 -330.365472168 Force two-norm initial, final = 0.577718 0.12662 Force max component initial, final = 0.5322 0.0805334 Final line search alpha, max atom move = 5.99338e-07 4.82667e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040279 | 0.040279 | 0.040279 | 0.0 | 76.89 Neigh | 0.0077906 | 0.0077906 | 0.0077906 | 0.0 | 14.87 Comm | 0.001394 | 0.001394 | 0.001394 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.07 Other | | 0.002886 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47859 -330.40445 -330.40445 -101.57578 -12.998804 27.757563 -319.48609 -330.40445 0 47899 -330.41051 -330.41051 25.463199 29.714787 18.377171 28.297639 -330.41051 0 Loop time of 0.0682921 on 1 procs for 40 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.404452608 -330.410509347 -330.410509347 Force two-norm initial, final = 0.436038 0.0757253 Force max component initial, final = 0.396176 0.0368376 Final line search alpha, max atom move = 2.07109e-06 7.62939e-08 Iterations, force evaluations = 40 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046622 | 0.046622 | 0.046622 | 0.0 | 68.27 Neigh | 0.014894 | 0.014894 | 0.014894 | 0.0 | 21.81 Comm | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.08 Other | | 0.00436 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47899 -330.43372 -330.43372 -75.202311 -37.340213 38.137825 -226.40455 -330.43372 0 47900 -330.43375 -330.43375 80.168495 89.827645 127.41304 23.264802 -330.43375 0 47902 -330.43375 -330.43375 80.145393 89.799542 127.37538 23.261256 -330.43375 0 Loop time of 0.016921 on 1 procs for 3 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.433719244 -330.433753524 -330.433753524 Force two-norm initial, final = 0.307218 0.221982 Force max component initial, final = 0.280702 0.157895 Final line search alpha, max atom move = 2.41597e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014131 | 0.014131 | 0.014131 | 0.0 | 83.51 Neigh | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 5.51 Comm | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 2.90 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001335 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 47902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47902 -330.43608 -330.43608 46.401422 9.4798641 182.21056 -52.486155 -330.43608 0 47913 -330.43693 -330.43693 23.719373 33.676253 42.068173 -4.5863074 -330.43693 0 Loop time of 0.0232589 on 1 procs for 11 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436083503 -330.436932679 -330.436932679 Force two-norm initial, final = 0.263327 0.0798764 Force max component initial, final = 0.225875 0.052143 Final line search alpha, max atom move = 1.63237e-06 8.51166e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01791 | 0.01791 | 0.01791 | 0.0 | 77.00 Neigh | 0.0029356 | 0.0029356 | 0.0029356 | 0.0 | 12.62 Comm | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.001665 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 47913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47913 -330.41884 -330.41884 55.257076 -60.141914 130.51206 95.401079 -330.41884 0 47917 -330.41888 -330.41888 40.690158 46.027512 36.962092 39.080868 -330.41888 0 Loop time of 0.0185449 on 1 procs for 4 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.418839654 -330.418881995 -330.418881995 Force two-norm initial, final = 0.222881 0.107389 Force max component initial, final = 0.161789 0.0570677 Final line search alpha, max atom move = 6.03154e-07 3.44206e-08 Iterations, force evaluations = 4 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015506 | 0.015506 | 0.015506 | 0.0 | 83.61 Neigh | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 5.81 Comm | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001392 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 3 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 : 47917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47917 -330.38248 -330.38248 123.70409 -67.245119 144.14604 294.21136 -330.38248 0 47934 -330.3841 -330.3841 25.757368 60.74897 5.4179368 11.105197 -330.3841 0 Loop time of 0.0397692 on 1 procs for 17 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.38247797 -330.384103273 -330.384103273 Force two-norm initial, final = 0.441351 0.088656 Force max component initial, final = 0.364724 0.075336 Final line search alpha, max atom move = 1.03723e-06 7.81408e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02756 | 0.02756 | 0.02756 | 0.0 | 69.30 Neigh | 0.0077374 | 0.0077374 | 0.0077374 | 0.0 | 19.46 Comm | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.003015 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 47934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47934 -330.33555 -330.33555 143.09087 -58.238336 110.86932 376.64164 -330.33555 0 47943 -330.33672 -330.33672 8.4692932 2.148468 2.101352 21.15806 -330.33672 0 Loop time of 0.027024 on 1 procs for 9 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.335547374 -330.336719794 -330.336719794 Force two-norm initial, final = 0.51182 0.0554436 Force max component initial, final = 0.466961 0.0262286 Final line search alpha, max atom move = 3.48226e-06 9.13346e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019229 | 0.019229 | 0.019229 | 0.0 | 71.15 Neigh | 0.0049922 | 0.0049922 | 0.0049922 | 0.0 | 18.47 Comm | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.001818 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47943 -330.28075 -330.28075 154.85848 -102.27378 98.505031 468.3442 -330.28075 0 47973 -330.28422 -330.28422 15.641096 6.4141587 10.757735 29.751395 -330.28422 0 Loop time of 0.0619569 on 1 procs for 30 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.280754297 -330.284222002 -330.284222002 Force two-norm initial, final = 0.631797 0.0556696 Force max component initial, final = 0.580738 0.0368848 Final line search alpha, max atom move = 2.88364e-06 1.06362e-07 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039408 | 0.039408 | 0.039408 | 0.0 | 63.61 Neigh | 0.016023 | 0.016023 | 0.016023 | 0.0 | 25.86 Comm | 0.0022838 | 0.0022838 | 0.0022838 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.08 Other | | 0.004191 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 34 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 : 47973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47973 -330.324 -330.324 -130.33025 -36.235797 18.481688 -373.23664 -330.324 0 47983 -330.32479 -330.32479 22.560958 26.640916 26.446718 14.59524 -330.32479 0 Loop time of 0.039952 on 1 procs for 10 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.323996982 -330.324794644 -330.324794644 Force two-norm initial, final = 0.479497 0.0645988 Force max component initial, final = 0.462883 0.0330335 Final line search alpha, max atom move = 1.66581e-06 5.50276e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031308 | 0.031308 | 0.031308 | 0.0 | 78.36 Neigh | 0.0058684 | 0.0058684 | 0.0058684 | 0.0 | 14.69 Comm | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Other | | 0.001775 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 16 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 : 47983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47983 -330.27428 -330.27428 177.59666 -45.047042 119.30436 458.53267 -330.27428 0 48000 -330.27541 -330.27541 108.97874 35.912297 158.42182 132.6021 -330.27541 0 48017 -330.2755 -330.2755 16.475945 31.365427 -3.2950915 21.357501 -330.2755 0 Loop time of 0.130335 on 1 procs for 34 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.274278414 -330.275502678 -330.275502678 Force two-norm initial, final = 0.604764 0.0500965 Force max component initial, final = 0.568572 0.0389072 Final line search alpha, max atom move = 3.92184e-06 1.52588e-07 Iterations, force evaluations = 34 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091451 | 0.091451 | 0.091451 | 0.0 | 70.17 Neigh | 0.032885 | 0.032885 | 0.032885 | 0.0 | 25.23 Comm | 0.0021183 | 0.0021183 | 0.0021183 | 0.0 | 1.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.04 Other | | 0.003812 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 48017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48017 -330.22712 -330.22712 173.7322 -26.844364 71.951987 476.08899 -330.22712 0 48034 -330.22882 -330.22882 27.769547 2.9656228 50.622027 29.72099 -330.22882 0 Loop time of 0.0679429 on 1 procs for 17 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.227118508 -330.228818457 -330.228818457 Force two-norm initial, final = 0.616258 0.0809157 Force max component initial, final = 0.590449 0.0627974 Final line search alpha, max atom move = 1.60671e-06 1.00897e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040522 | 0.040522 | 0.040522 | 0.0 | 59.64 Neigh | 0.023609 | 0.023609 | 0.023609 | 0.0 | 34.75 Comm | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.05 Other | | 0.002514 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 18 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 : 48034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48034 -330.1859 -330.1859 170.82845 -51.1494 108.06958 455.56517 -330.1859 0 48056 -330.18866 -330.18866 22.013729 3.2452524 26.602933 36.193002 -330.18866 0 Loop time of 0.0858209 on 1 procs for 22 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.185904425 -330.188655567 -330.188655567 Force two-norm initial, final = 0.607303 0.0657156 Force max component initial, final = 0.56509 0.0448895 Final line search alpha, max atom move = 1.53787e-06 6.90341e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053374 | 0.053374 | 0.053374 | 0.0 | 62.19 Neigh | 0.027908 | 0.027908 | 0.027908 | 0.0 | 32.52 Comm | 0.001672 | 0.001672 | 0.001672 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.002832 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48056 -330.1551 -330.1551 136.67185 -42.808108 64.062378 388.76129 -330.1551 0 48070 -330.15605 -330.15605 33.503674 46.409653 5.8404892 48.26088 -330.15605 0 Loop time of 0.0955632 on 1 procs for 14 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.155100692 -330.156053973 -330.156053973 Force two-norm initial, final = 0.503184 0.0933648 Force max component initial, final = 0.482318 0.0598662 Final line search alpha, max atom move = 8.41039e-07 5.03497e-08 Iterations, force evaluations = 14 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069354 | 0.069354 | 0.069354 | 0.0 | 72.57 Neigh | 0.021467 | 0.021467 | 0.021467 | 0.0 | 22.46 Comm | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.003176 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48070 -330.13163 -330.13163 118.94876 9.4259567 29.128165 318.29217 -330.13163 0 48083 -330.13279 -330.13279 34.338535 42.158605 35.80978 25.04722 -330.13279 0 Loop time of 0.0595648 on 1 procs for 13 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.131631222 -330.132788557 -330.132788557 Force two-norm initial, final = 0.413287 0.0898587 Force max component initial, final = 0.394938 0.0523188 Final line search alpha, max atom move = 1.44354e-06 7.55242e-08 Iterations, force evaluations = 13 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03633 | 0.03633 | 0.03633 | 0.0 | 60.99 Neigh | 0.019839 | 0.019839 | 0.019839 | 0.0 | 33.31 Comm | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.06 Other | | 0.002139 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 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 : 48083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48083 -330.1193 -330.1193 87.646858 22.792272 48.288256 191.86005 -330.1193 0 48100 -330.12021 -330.12021 -296.96868 -412.56642 -370.79971 -107.53992 -330.12021 0 48106 -330.12045 -330.12045 71.221958 77.272738 64.709968 71.683167 -330.12045 0 Loop time of 0.0733881 on 1 procs for 23 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.11930482 -330.120448167 -330.120448167 Force two-norm initial, final = 0.26222 0.155705 Force max component initial, final = 0.238086 0.0958967 Final line search alpha, max atom move = 2.73201e-07 2.61991e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03136 | 0.03136 | 0.03136 | 0.0 | 42.73 Neigh | 0.024846 | 0.024846 | 0.024846 | 0.0 | 33.86 Comm | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 2.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.04 Other | | 0.01551 | | | 21.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48106 -330.11854 -330.11854 92.663907 80.755548 69.616877 127.6193 -330.11854 0 48119 -330.11885 -330.11885 43.344151 24.478357 30.116796 75.437301 -330.11885 0 Loop time of 0.0365419 on 1 procs for 13 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.118542202 -330.118853177 -330.118853177 Force two-norm initial, final = 0.208948 0.108341 Force max component initial, final = 0.158374 0.0936202 Final line search alpha, max atom move = 6.35235e-07 5.94708e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025299 | 0.025299 | 0.025299 | 0.0 | 69.23 Neigh | 0.0073466 | 0.0073466 | 0.0073466 | 0.0 | 20.10 Comm | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002581 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 20 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 : 48119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48119 -330.12815 -330.12815 33.578802 49.430949 28.91428 22.391178 -330.12815 0 48125 -330.12815 -330.12815 11.585918 23.83246 7.4925869 3.4327081 -330.12815 0 Loop time of 0.0324039 on 1 procs for 6 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.128147386 -330.128148258 -330.128148258 Force two-norm initial, final = 0.0809295 0.0412587 Force max component initial, final = 0.0613462 0.0295775 Final line search alpha, max atom move = 5.15891e-06 1.52588e-07 Iterations, force evaluations = 6 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028326 | 0.028326 | 0.028326 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.11 Other | | 0.003129 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48125 -330.14761 -330.14761 -29.441317 64.726066 -0.72974334 -152.32027 -330.14761 0 48140 -330.14801 -330.14801 17.319736 19.081766 46.99232 -14.114878 -330.14801 0 Loop time of 0.0417368 on 1 procs for 15 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.147613034 -330.148014417 -330.148014417 Force two-norm initial, final = 0.217914 0.0682228 Force max component initial, final = 0.189041 0.0583191 Final line search alpha, max atom move = 2.61643e-06 1.52588e-07 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030173 | 0.030173 | 0.030173 | 0.0 | 72.29 Neigh | 0.0069747 | 0.0069747 | 0.0069747 | 0.0 | 16.71 Comm | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.00313 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 48140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48140 -330.17639 -330.17639 -55.793298 69.228078 27.326319 -263.93429 -330.17639 0 48150 -330.17698 -330.17698 8.7598953 -18.536194 40.416783 4.3990972 -330.17698 0 Loop time of 0.029335 on 1 procs for 10 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.176392364 -330.176984642 -330.176984642 Force two-norm initial, final = 0.351951 0.0648255 Force max component initial, final = 0.327541 0.0501519 Final line search alpha, max atom move = 1.58879e-06 7.96808e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021734 | 0.021734 | 0.021734 | 0.0 | 74.09 Neigh | 0.0045211 | 0.0045211 | 0.0045211 | 0.0 | 15.41 Comm | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002043 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 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 : 48150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48150 -330.21249 -330.21249 -93.521474 34.070281 6.1160171 -320.75072 -330.21249 0 48166 -330.2138 -330.2138 13.051454 1.0642361 -3.1552353 41.245363 -330.2138 0 Loop time of 0.0465639 on 1 procs for 16 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.212491376 -330.21380124 -330.21380124 Force two-norm initial, final = 0.417134 0.0640476 Force max component initial, final = 0.398017 0.0511883 Final line search alpha, max atom move = 2.98092e-06 1.52588e-07 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032026 | 0.032026 | 0.032026 | 0.0 | 68.78 Neigh | 0.0094287 | 0.0094287 | 0.0094287 | 0.0 | 20.25 Comm | 0.001662 | 0.001662 | 0.001662 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003412 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48166 -330.2552 -330.2552 -113.96482 52.67052 -55.067657 -339.49732 -330.2552 0 48185 -330.25676 -330.25676 57.239353 5.5294931 66.752146 99.43642 -330.25676 0 Loop time of 0.041038 on 1 procs for 19 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.255195954 -330.256755088 -330.256755088 Force two-norm initial, final = 0.448717 0.154738 Force max component initial, final = 0.421224 0.123388 Final line search alpha, max atom move = 3.51857e-07 4.34148e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029896 | 0.029896 | 0.029896 | 0.0 | 72.85 Neigh | 0.006742 | 0.006742 | 0.006742 | 0.0 | 16.43 Comm | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.14 Other | | 0.002947 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48185 -330.30189 -330.30189 -84.312829 57.690762 -2.4566033 -308.17265 -330.30189 0 48200 -330.3041 -330.3041 67.958648 67.154314 123.89667 12.82496 -330.3041 0 Loop time of 0.0348251 on 1 procs for 15 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.301888643 -330.304096066 -330.304096066 Force two-norm initial, final = 0.411596 0.182282 Force max component initial, final = 0.382284 0.153674 Final line search alpha, max atom move = 2.48233e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025325 | 0.025325 | 0.025325 | 0.0 | 72.72 Neigh | 0.0059359 | 0.0059359 | 0.0059359 | 0.0 | 17.04 Comm | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002376 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 48200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48200 -330.35064 -330.35064 -74.964537 132.79573 36.842926 -394.53226 -330.35064 0 48224 -330.35306 -330.35306 49.820366 50.693327 28.157273 70.610498 -330.35306 0 Loop time of 0.04071 on 1 procs for 24 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.350638405 -330.353063361 -330.353063361 Force two-norm initial, final = 0.535503 0.118996 Force max component initial, final = 0.489327 0.0875945 Final line search alpha, max atom move = 7.13882e-07 6.25321e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029198 | 0.029198 | 0.029198 | 0.0 | 71.72 Neigh | 0.0074232 | 0.0074232 | 0.0074232 | 0.0 | 18.23 Comm | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.07 Other | | 0.002684 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48224 -330.39682 -330.39682 -77.225986 142.80602 -74.37528 -300.1087 -330.39682 0 48246 -330.3979 -330.3979 -0.014022946 -14.018651 -15.681283 29.657864 -330.3979 0 Loop time of 0.039732 on 1 procs for 22 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.396817482 -330.39790321 -330.39790321 Force two-norm initial, final = 0.436453 0.0507893 Force max component initial, final = 0.372163 0.0367855 Final line search alpha, max atom move = 4.2667e-06 1.56953e-07 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027512 | 0.027512 | 0.027512 | 0.0 | 69.24 Neigh | 0.0082924 | 0.0082924 | 0.0082924 | 0.0 | 20.87 Comm | 0.00141 | 0.00141 | 0.00141 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.10 Other | | 0.002478 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48246 -330.43183 -330.43183 -97.948048 87.637544 -124.01033 -257.47136 -330.43183 0 48257 -330.43261 -330.43261 36.862224 23.287245 34.522467 52.776959 -330.43261 0 Loop time of 0.0260458 on 1 procs for 11 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431827415 -330.432614481 -330.432614481 Force two-norm initial, final = 0.384091 0.0942058 Force max component initial, final = 0.319261 0.0654481 Final line search alpha, max atom move = 1.14079e-06 7.46628e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018688 | 0.018688 | 0.018688 | 0.0 | 71.75 Neigh | 0.0047674 | 0.0047674 | 0.0047674 | 0.0 | 18.30 Comm | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.001673 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 13 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 : 48257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48257 -330.45164 -330.45164 -20.820902 120.54169 -67.637849 -115.36655 -330.45164 0 48259 -330.45166 -330.45166 56.37373 66.577731 37.371905 65.171552 -330.45166 0 Loop time of 0.0156779 on 1 procs for 2 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.45163905 -330.451658764 -330.451658764 Force two-norm initial, final = 0.234308 0.143319 Force max component initial, final = 0.149449 0.0825262 Final line search alpha, max atom move = 5.73109e-07 4.72966e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013298 | 0.013298 | 0.013298 | 0.0 | 84.82 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 5.04 Comm | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.14 Other | | 0.001146 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48259 -330.45163 -330.45163 55.82122 155.60966 -40.939073 52.793077 -330.45163 0 48261 -330.45164 -330.45164 18.761825 103.36272 -63.121402 16.044159 -330.45164 0 Loop time of 0.021543 on 1 procs for 2 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.451633352 -330.451636168 -330.451636168 Force two-norm initial, final = 0.221784 0.167481 Force max component initial, final = 0.192913 0.128142 Final line search alpha, max atom move = 2.97694e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019051 | 0.019051 | 0.019051 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.0019 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48261 -330.43086 -330.43086 83.442783 183.07434 -109.64863 176.90264 -330.43086 0 48275 -330.43132 -330.43132 21.17816 22.008045 35.743036 5.7833997 -330.43132 0 Loop time of 0.0330231 on 1 procs for 14 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430861525 -330.431322012 -330.431322012 Force two-norm initial, final = 0.347168 0.0602023 Force max component initial, final = 0.22697 0.044327 Final line search alpha, max atom move = 1.99479e-06 8.8423e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023206 | 0.023206 | 0.023206 | 0.0 | 70.27 Neigh | 0.0064771 | 0.0064771 | 0.0064771 | 0.0 | 19.61 Comm | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002187 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48275 -330.38913 -330.38913 143.84348 74.024004 18.559295 338.94715 -330.38913 0 48288 -330.39025 -330.39025 0.29988109 13.947479 -5.6247471 -7.423089 -330.39025 0 Loop time of 0.0330281 on 1 procs for 13 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.389129212 -330.390252401 -330.390252401 Force two-norm initial, final = 0.449871 0.0327852 Force max component initial, final = 0.420241 0.0172963 Final line search alpha, max atom move = 8.82202e-06 1.52588e-07 Iterations, force evaluations = 13 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022283 | 0.022283 | 0.022283 | 0.0 | 67.47 Neigh | 0.0074351 | 0.0074351 | 0.0074351 | 0.0 | 22.51 Comm | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.00212 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48288 -330.33007 -330.33007 160.1395 13.171482 -0.12928734 467.37629 -330.33007 0 48296 -330.33221 -330.33221 126.18369 131.26106 137.2485 110.0415 -330.33221 0 Loop time of 0.0269198 on 1 procs for 8 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.330072897 -330.332211588 -330.332211588 Force two-norm initial, final = 0.609879 0.278696 Force max component initial, final = 0.57956 0.17022 Final line search alpha, max atom move = 1.12052e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019018 | 0.019018 | 0.019018 | 0.0 | 70.65 Neigh | 0.0052314 | 0.0052314 | 0.0052314 | 0.0 | 19.43 Comm | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.06 Other | | 0.001729 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48296 -330.25858 -330.25858 304.33455 68.700224 156.4275 687.87593 -330.25858 0 48300 -330.25917 -330.25917 -157.74854 -355.3228 -461.17038 343.24756 -330.25917 0 48311 -330.26315 -330.26315 16.938625 10.282616 27.020015 13.513243 -330.26315 0 Loop time of 0.032104 on 1 procs for 15 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.258582279 -330.263152078 -330.263152078 Force two-norm initial, final = 0.907972 0.0774266 Force max component initial, final = 0.853031 0.0335168 Final line search alpha, max atom move = 1.13814e-06 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023094 | 0.023094 | 0.023094 | 0.0 | 71.93 Neigh | 0.0057454 | 0.0057454 | 0.0057454 | 0.0 | 17.90 Comm | 0.001122 | 0.001122 | 0.001122 | 0.0 | 3.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002096 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 16 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 : 48311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48311 -330.18205 -330.18205 204.04484 -95.213201 53.179417 654.1683 -330.18205 0 48346 -330.18905 -330.18905 25.363504 28.355652 9.6550155 38.079844 -330.18905 0 Loop time of 0.0573552 on 1 procs for 35 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.182054948 -330.189051861 -330.189051861 Force two-norm initial, final = 0.87006 0.0683577 Force max component initial, final = 0.811477 0.0472268 Final line search alpha, max atom move = 2.50648e-06 1.18373e-07 Iterations, force evaluations = 35 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036371 | 0.036371 | 0.036371 | 0.0 | 63.41 Neigh | 0.015419 | 0.015419 | 0.015419 | 0.0 | 26.88 Comm | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.08 Other | | 0.003407 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48346 -330.10919 -330.10919 221.37489 -71.208242 40.274731 695.05818 -330.10919 0 48400 -330.11576 -330.11576 -126.45137 -41.711558 -138.88739 -198.75516 -330.11576 0 48410 -330.11585 -330.11585 12.750754 17.519245 -3.988028 24.721043 -330.11585 0 Loop time of 0.100883 on 1 procs for 64 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.109194807 -330.115851258 -330.115851258 Force two-norm initial, final = 0.899558 0.0432028 Force max component initial, final = 0.862393 0.0306666 Final line search alpha, max atom move = 4.96757e-06 1.52339e-07 Iterations, force evaluations = 64 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064825 | 0.064825 | 0.064825 | 0.0 | 64.26 Neigh | 0.025456 | 0.025456 | 0.025456 | 0.0 | 25.23 Comm | 0.0037897 | 0.0037897 | 0.0037897 | 0.0 | 3.76 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.08 Other | | 0.006716 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 48410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48410 -330.04337 -330.04337 217.53073 -42.984627 29.382165 666.19465 -330.04337 0 48434 -330.04717 -330.04717 23.791046 43.845359 21.041688 6.4860922 -330.04717 0 Loop time of 0.081965 on 1 procs for 24 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.043366029 -330.047165935 -330.047165935 Force two-norm initial, final = 0.856304 0.07135 Force max component initial, final = 0.826804 0.0544404 Final line search alpha, max atom move = 1.44544e-06 7.86904e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03297 | 0.03297 | 0.03297 | 0.0 | 40.22 Neigh | 0.027822 | 0.027822 | 0.027822 | 0.0 | 33.94 Comm | 0.01777 | 0.01777 | 0.01777 | 0.0 | 21.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.05 Other | | 0.003365 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 32 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 : 48434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48434 -329.98393 -329.98393 224.54141 10.439363 56.889609 606.29526 -329.98393 0 48465 -329.98834 -329.98834 21.051456 27.007891 15.203186 20.943289 -329.98834 0 Loop time of 0.138367 on 1 procs for 31 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.983927946 -329.988337895 -329.988337895 Force two-norm initial, final = 0.783486 0.0581277 Force max component initial, final = 0.75266 0.0335405 Final line search alpha, max atom move = 2.1106e-06 7.07907e-08 Iterations, force evaluations = 31 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082191 | 0.082191 | 0.082191 | 0.0 | 59.40 Neigh | 0.03392 | 0.03392 | 0.03392 | 0.0 | 24.51 Comm | 0.002455 | 0.002455 | 0.002455 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.04 Other | | 0.01975 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 44 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 : 48465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48465 -329.93702 -329.93702 198.91692 1.8181689 52.358401 542.57419 -329.93702 0 48500 -329.94087 -329.94087 -36.533181 90.071883 -72.228568 -127.44286 -329.94087 0 48520 -329.94159 -329.94159 16.411687 19.465872 19.132469 10.636719 -329.94159 0 Loop time of 0.106188 on 1 procs for 55 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.937016428 -329.941585225 -329.941585225 Force two-norm initial, final = 0.697013 0.0465212 Force max component initial, final = 0.673743 0.02418 Final line search alpha, max atom move = 4.65978e-06 1.12673e-07 Iterations, force evaluations = 55 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07666 | 0.07666 | 0.07666 | 0.0 | 72.19 Neigh | 0.021554 | 0.021554 | 0.021554 | 0.0 | 20.30 Comm | 0.0029886 | 0.0029886 | 0.0029886 | 0.0 | 2.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.06 Other | | 0.0049 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48520 -329.90296 -329.90296 164.34823 -0.19528961 56.5826 436.65737 -329.90296 0 48551 -329.90484 -329.90484 12.222682 13.856928 15.752788 7.0583292 -329.90484 0 Loop time of 0.0554111 on 1 procs for 31 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.902963967 -329.904841844 -329.904841844 Force two-norm initial, final = 0.561351 0.0480694 Force max component initial, final = 0.542362 0.0195705 Final line search alpha, max atom move = 3.89842e-06 7.62939e-08 Iterations, force evaluations = 31 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035611 | 0.035611 | 0.035611 | 0.0 | 64.27 Neigh | 0.01437 | 0.01437 | 0.01437 | 0.0 | 25.93 Comm | 0.0020127 | 0.0020127 | 0.0020127 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.003381 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 34 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 : 48551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48551 -329.877 -329.877 130.92388 4.5753051 49.815731 338.38059 -329.877 0 48587 -329.87918 -329.87918 -13.558595 -9.7140416 -11.177213 -19.78453 -329.87918 0 Loop time of 0.0602171 on 1 procs for 36 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.876998403 -329.879184229 -329.879184229 Force two-norm initial, final = 0.443596 0.0442959 Force max component initial, final = 0.420379 0.0245782 Final line search alpha, max atom move = 6.40317e-06 1.57378e-07 Iterations, force evaluations = 36 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039806 | 0.039806 | 0.039806 | 0.0 | 66.10 Neigh | 0.014505 | 0.014505 | 0.014505 | 0.0 | 24.09 Comm | 0.0021133 | 0.0021133 | 0.0021133 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.07 Other | | 0.00375 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 34 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 : 48587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48587 -329.86239 -329.86239 68.234982 -7.2457573 14.037675 197.91303 -329.86239 0 48600 -329.86315 -329.86315 -4.6279785 7.1276388 -12.407733 -8.6038417 -329.86315 0 48609 -329.86359 -329.86359 30.043382 33.332484 21.327969 35.469693 -329.86359 0 Loop time of 0.0483899 on 1 procs for 22 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.862388229 -329.863585722 -329.863585722 Force two-norm initial, final = 0.256647 0.0728564 Force max component initial, final = 0.245921 0.0440719 Final line search alpha, max atom move = 1.73112e-06 7.62939e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034548 | 0.034548 | 0.034548 | 0.0 | 71.39 Neigh | 0.0081282 | 0.0081282 | 0.0081282 | 0.0 | 16.80 Comm | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 3.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.07 Other | | 0.004025 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48609 -329.85685 -329.85685 67.70145 40.134981 32.809646 130.15972 -329.85685 0 48610 -329.85685 -329.85685 67.70145 40.134981 32.809646 130.15972 -329.85685 0 Loop time of 0.01529 on 1 procs for 1 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.85684658 -329.85684658 -329.85684658 Force two-norm initial, final = 0.179713 0.179713 Force max component initial, final = 0.161745 0.161745 Final line search alpha, max atom move = 2.35846e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012537 | 0.012537 | 0.012537 | 0.0 | 82.00 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 7.50 Comm | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001115 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 48610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48610 -329.85953 -329.85953 56.346698 44.854773 27.775116 96.410205 -329.85953 0 48611 -329.85953 -329.85953 56.346698 44.854773 27.775116 96.410205 -329.85953 0 Loop time of 0.0172451 on 1 procs for 1 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.859529269 -329.859529269 -329.859529269 Force two-norm initial, final = 0.141917 0.141917 Force max component initial, final = 0.119806 0.119806 Final line search alpha, max atom move = 3.18407e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014566 | 0.014566 | 0.014566 | 0.0 | 84.46 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 4.12 Comm | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001454 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48611 -329.87145 -329.87145 -2.0216146 48.739883 6.7386654 -61.543392 -329.87145 0 48643 -329.87306 -329.87306 28.268916 40.84823 32.154067 11.804452 -329.87306 0 Loop time of 0.0591829 on 1 procs for 32 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.871452589 -329.873058257 -329.873058257 Force two-norm initial, final = 0.105703 0.0772368 Force max component initial, final = 0.0764779 0.050757 Final line search alpha, max atom move = 1.63456e-06 8.29656e-08 Iterations, force evaluations = 32 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040704 | 0.040704 | 0.040704 | 0.0 | 68.78 Neigh | 0.012296 | 0.012296 | 0.012296 | 0.0 | 20.78 Comm | 0.0021086 | 0.0021086 | 0.0021086 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.09 Other | | 0.00402 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 48643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48643 -329.89356 -329.89356 -66.609821 49.733329 -0.45685583 -249.10594 -329.89356 0 48657 -329.89419 -329.89419 38.591021 33.880488 9.2672183 72.625358 -329.89419 0 Loop time of 0.033519 on 1 procs for 14 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.893564173 -329.894193283 -329.894193283 Force two-norm initial, final = 0.327156 0.104931 Force max component initial, final = 0.309544 0.0902547 Final line search alpha, max atom move = 7.11778e-07 6.42413e-08 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023228 | 0.023228 | 0.023228 | 0.0 | 69.30 Neigh | 0.0068409 | 0.0068409 | 0.0068409 | 0.0 | 20.41 Comm | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002182 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 48657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48657 -329.92377 -329.92377 -86.152389 51.341652 -30.064976 -279.73384 -329.92377 0 48668 -329.92457 -329.92457 42.832633 6.3660223 34.067249 88.064629 -329.92457 0 Loop time of 0.0344162 on 1 procs for 11 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.923766712 -329.9245657 -329.9245657 Force two-norm initial, final = 0.368599 0.125041 Force max component initial, final = 0.347552 0.109427 Final line search alpha, max atom move = 6.55749e-07 7.17569e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025408 | 0.025408 | 0.025408 | 0.0 | 73.83 Neigh | 0.0052485 | 0.0052485 | 0.0052485 | 0.0 | 15.25 Comm | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002608 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 48668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48668 -329.9624 -329.9624 -105.88012 26.35936 -7.1931104 -336.80661 -329.9624 0 48693 -329.96566 -329.96566 33.786568 25.308633 34.552568 41.498504 -329.96566 0 Loop time of 0.0434279 on 1 procs for 25 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.96239818 -329.965661702 -329.965661702 Force two-norm initial, final = 0.446953 0.0850439 Force max component initial, final = 0.418392 0.0515526 Final line search alpha, max atom move = 1.27571e-06 6.57662e-08 Iterations, force evaluations = 25 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030612 | 0.030612 | 0.030612 | 0.0 | 70.49 Neigh | 0.0084012 | 0.0084012 | 0.0084012 | 0.0 | 19.35 Comm | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.002853 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 48693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48693 -330.01364 -330.01364 -141.77976 42.514985 -5.6894298 -462.16485 -330.01364 0 48700 -330.01553 -330.01553 -31.16672 -63.666304 -53.358026 23.524169 -330.01553 0 48708 -330.01594 -330.01594 14.873008 5.8139932 -25.768456 64.573487 -330.01594 0 Loop time of 0.041301 on 1 procs for 15 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.01363621 -330.01594021 -330.01594021 Force two-norm initial, final = 0.599413 0.103517 Force max component initial, final = 0.573988 0.0802125 Final line search alpha, max atom move = 6.22755e-07 4.99527e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027231 | 0.027231 | 0.027231 | 0.0 | 65.93 Neigh | 0.0097754 | 0.0097754 | 0.0097754 | 0.0 | 23.67 Comm | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 3.75 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.002704 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 22 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 : 48708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48708 -330.07185 -330.07185 -176.94129 24.482192 -63.112283 -492.19377 -330.07185 0 48770 -330.07889 -330.07889 10.535797 0.44425223 2.8542288 28.308909 -330.07889 0 Loop time of 0.0987351 on 1 procs for 62 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.071845871 -330.078894469 -330.078894469 Force two-norm initial, final = 0.641953 0.0431524 Force max component initial, final = 0.611144 0.0351533 Final line search alpha, max atom move = 3.8147e-06 1.34099e-07 Iterations, force evaluations = 62 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06441 | 0.06441 | 0.06441 | 0.0 | 65.24 Neigh | 0.024169 | 0.024169 | 0.024169 | 0.0 | 24.48 Comm | 0.0037081 | 0.0037081 | 0.0037081 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.08 Other | | 0.006366 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 61 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 : 48770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48770 -330.14381 -330.14381 -186.62305 48.412388 -31.394952 -576.88659 -330.14381 0 48780 -330.14661 -330.14661 44.845982 47.989791 48.771406 37.776751 -330.14661 0 Loop time of 0.0284898 on 1 procs for 10 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.143810838 -330.146612756 -330.146612756 Force two-norm initial, final = 0.749212 0.122691 Force max component initial, final = 0.7161 0.0605227 Final line search alpha, max atom move = 3.99604e-07 2.41851e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019492 | 0.019492 | 0.019492 | 0.0 | 68.42 Neigh | 0.0060554 | 0.0060554 | 0.0060554 | 0.0 | 21.25 Comm | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.05 Other | | 0.001914 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48780 -330.21136 -330.21136 -139.59937 113.3313 18.686874 -550.81629 -330.21136 0 48800 -330.2183 -330.2183 -112.89449 -125.743 -16.965894 -195.97459 -330.2183 0 48816 -330.21948 -330.21948 -37.312194 -39.597654 -42.733316 -29.605612 -330.21948 0 Loop time of 0.0594919 on 1 procs for 36 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.211355964 -330.219484546 -330.219484546 Force two-norm initial, final = 0.742228 0.0942623 Force max component initial, final = 0.68355 0.0530203 Final line search alpha, max atom move = 1.13802e-06 6.0338e-08 Iterations, force evaluations = 36 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038578 | 0.038578 | 0.038578 | 0.0 | 64.85 Neigh | 0.014732 | 0.014732 | 0.014732 | 0.0 | 24.76 Comm | 0.0022624 | 0.0022624 | 0.0022624 | 0.0 | 3.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.003849 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 48816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48816 -330.28431 -330.28431 -220.96287 19.245001 -68.458175 -613.67545 -330.28431 0 48848 -330.29013 -330.29013 89.732741 81.771754 120.43097 66.995495 -330.29013 0 Loop time of 0.0523138 on 1 procs for 32 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.284311802 -330.290125887 -330.290125887 Force two-norm initial, final = 0.797953 0.210125 Force max component initial, final = 0.761408 0.149383 Final line search alpha, max atom move = 2.37766e-07 3.55182e-08 Iterations, force evaluations = 32 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034034 | 0.034034 | 0.034034 | 0.0 | 65.06 Neigh | 0.013006 | 0.013006 | 0.013006 | 0.0 | 24.86 Comm | 0.0019345 | 0.0019345 | 0.0019345 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.003294 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 33 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48848 -330.34903 -330.34903 -93.304811 94.069814 103.30213 -477.28638 -330.34903 0 48857 -330.35195 -330.35195 30.088479 0.42981742 23.453334 66.382286 -330.35195 0 Loop time of 0.033021 on 1 procs for 9 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.349028024 -330.351949685 -330.351949685 Force two-norm initial, final = 0.648418 0.107834 Force max component initial, final = 0.591968 0.0823598 Final line search alpha, max atom move = 6.98553e-07 5.75327e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02347 | 0.02347 | 0.02347 | 0.0 | 71.08 Neigh | 0.0058136 | 0.0058136 | 0.0058136 | 0.0 | 17.61 Comm | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002579 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48857 -330.39802 -330.39802 -136.04189 -46.297861 21.971261 -383.79908 -330.39802 0 48884 -330.4035 -330.4035 39.651618 62.523795 17.102596 39.328463 -330.4035 0 Loop time of 0.0476429 on 1 procs for 27 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.398023086 -330.403503454 -330.403503454 Force two-norm initial, final = 0.50713 0.10973 Force max component initial, final = 0.475943 0.0775134 Final line search alpha, max atom move = 8.1852e-07 6.34462e-08 Iterations, force evaluations = 27 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034394 | 0.034394 | 0.034394 | 0.0 | 72.19 Neigh | 0.0080349 | 0.0080349 | 0.0080349 | 0.0 | 16.86 Comm | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.10 Other | | 0.003542 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48884 -330.435 -330.435 -90.937573 -27.088605 45.793716 -291.51783 -330.435 0 48900 -330.43702 -330.43702 162.29491 122.62086 131.4447 232.81917 -330.43702 0 48962 -330.44049 -330.44049 40.986714 50.311436 24.889386 47.75932 -330.44049 0 Loop time of 0.174787 on 1 procs for 78 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.434995244 -330.440491703 -330.440491703 Force two-norm initial, final = 0.377942 0.0969104 Force max component initial, final = 0.361426 0.0623634 Final line search alpha, max atom move = 1.22338e-06 7.62939e-08 Iterations, force evaluations = 78 293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11184 | 0.11184 | 0.11184 | 0.0 | 63.99 Neigh | 0.043774 | 0.043774 | 0.043774 | 0.0 | 25.04 Comm | 0.0066628 | 0.0066628 | 0.0066628 | 0.0 | 3.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.09 Other | | 0.01234 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 48962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48962 -330.4523 -330.4523 -28.264857 -60.540842 92.210229 -116.46396 -330.4523 0 48981 -330.45282 -330.45282 34.570037 20.595425 49.33334 33.781344 -330.45282 0 Loop time of 0.0403919 on 1 procs for 19 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.452304359 -330.452818564 -330.452818564 Force two-norm initial, final = 0.208994 0.0818752 Force max component initial, final = 0.14437 0.0611442 Final line search alpha, max atom move = 1.64767e-06 1.00745e-07 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027229 | 0.027229 | 0.027229 | 0.0 | 67.41 Neigh | 0.0087707 | 0.0087707 | 0.0087707 | 0.0 | 21.71 Comm | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.002908 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48981 -330.44311 -330.44311 35.208215 -100.3627 151.71144 54.275902 -330.44311 0 48986 -330.44314 -330.44314 18.470888 23.016682 14.819208 17.576773 -330.44314 0 Loop time of 0.0333102 on 1 procs for 5 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.443105762 -330.443143529 -330.443143529 Force two-norm initial, final = 0.238536 0.0558952 Force max component initial, final = 0.18805 0.0285355 Final line search alpha, max atom move = 2.67365e-06 7.62939e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029941 | 0.029941 | 0.029941 | 0.0 | 89.89 Neigh | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 4.34 Comm | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.001357 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 48986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48986 -330.41394 -330.41394 79.284934 -107.67903 137.57498 207.95884 -330.41394 0 49000 -330.41471 -330.41471 -85.055418 -59.652869 -39.303429 -156.20996 -330.41471 0 49007 -330.41481 -330.41481 16.96305 47.371108 -5.1197864 8.6378275 -330.41481 0 Loop time of 0.0591941 on 1 procs for 21 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.413935088 -330.41480619 -330.41480619 Force two-norm initial, final = 0.35517 0.0641484 Force max component initial, final = 0.257773 0.0587379 Final line search alpha, max atom move = 2.59778e-06 1.52588e-07 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048523 | 0.048523 | 0.048523 | 0.0 | 81.97 Neigh | 0.0062416 | 0.0062416 | 0.0062416 | 0.0 | 10.54 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 2.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.06 Other | | 0.002965 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49007 -330.37128 -330.37128 122.78769 -82.548713 119.84234 331.06944 -330.37128 0 49018 -330.37245 -330.37245 64.79661 63.741233 85.598363 45.050233 -330.37245 0 Loop time of 0.0771871 on 1 procs for 11 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.371277231 -330.372453393 -330.372453393 Force two-norm initial, final = 0.468049 0.153265 Force max component initial, final = 0.410401 0.106113 Final line search alpha, max atom move = 3.40477e-07 3.61291e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052861 | 0.052861 | 0.052861 | 0.0 | 68.48 Neigh | 0.020705 | 0.020705 | 0.020705 | 0.0 | 26.82 Comm | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.002504 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49018 -330.32072 -330.32072 205.32863 -45.618147 200.44493 461.15909 -330.32072 0 49041 -330.32339 -330.32339 22.393982 26.705221 30.978631 9.4980936 -330.32339 0 Loop time of 0.098495 on 1 procs for 23 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.320716795 -330.323387244 -330.323387244 Force two-norm initial, final = 0.644029 0.0702148 Force max component initial, final = 0.571704 0.0384087 Final line search alpha, max atom move = 1.81674e-06 6.97788e-08 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051566 | 0.051566 | 0.051566 | 0.0 | 52.35 Neigh | 0.041934 | 0.041934 | 0.041934 | 0.0 | 42.57 Comm | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.03 Other | | 0.003225 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49041 -330.36355 -330.36355 -132.4254 -19.937744 24.483096 -401.82155 -330.36355 0 49051 -330.36497 -330.36497 7.3216635 14.956807 24.782632 -17.774448 -330.36497 0 Loop time of 0.043098 on 1 procs for 10 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.363545595 -330.364968928 -330.364968928 Force two-norm initial, final = 0.524303 0.0592019 Force max component initial, final = 0.498244 0.0307213 Final line search alpha, max atom move = 1.90735e-06 5.85963e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034189 | 0.034189 | 0.034189 | 0.0 | 79.33 Neigh | 0.0057054 | 0.0057054 | 0.0057054 | 0.0 | 13.24 Comm | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.002117 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49051 -330.31707 -330.31707 163.35515 -61.396716 138.03461 413.42754 -330.31707 0 49092 -330.31858 -330.31858 0.81036818 -2.6696463 2.1856391 2.9151117 -330.31858 0 Loop time of 0.171802 on 1 procs for 41 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.317074798 -330.318579152 -330.318579152 Force two-norm initial, final = 0.561198 0.0123027 Force max component initial, final = 0.512554 0.00361361 Final line search alpha, max atom move = 6.10352e-05 2.20558e-07 Iterations, force evaluations = 41 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12956 | 0.12956 | 0.12956 | 0.0 | 75.41 Neigh | 0.033738 | 0.033738 | 0.033738 | 0.0 | 19.64 Comm | 0.0029681 | 0.0029681 | 0.0029681 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Other | | 0.005475 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 44 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 : 49092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49092 -330.27225 -330.27225 162.28713 -63.805512 97.815027 452.85187 -330.27225 0 49100 -330.27369 -330.27369 -40.633278 -44.020315 -19.359065 -58.520455 -330.27369 0 49104 -330.27371 -330.27371 44.795813 68.655372 42.211407 23.520662 -330.27371 0 Loop time of 0.0461049 on 1 procs for 12 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.272252065 -330.273709547 -330.273709547 Force two-norm initial, final = 0.600091 0.118138 Force max component initial, final = 0.561532 0.0851613 Final line search alpha, max atom move = 4.47938e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036321 | 0.036321 | 0.036321 | 0.0 | 78.78 Neigh | 0.006742 | 0.006742 | 0.006742 | 0.0 | 14.62 Comm | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 2.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.001933 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49104 -330.23243 -330.23243 193.36231 11.824351 119.04573 449.21685 -330.23243 0 49132 -330.23523 -330.23523 24.700358 25.200761 23.055637 25.844677 -330.23523 0 Loop time of 0.0511 on 1 procs for 28 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.232430495 -330.235231033 -330.235231033 Force two-norm initial, final = 0.594162 0.0671967 Force max component initial, final = 0.557103 0.0320482 Final line search alpha, max atom move = 1.3874e-06 4.44636e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032584 | 0.032584 | 0.032584 | 0.0 | 63.77 Neigh | 0.013364 | 0.013364 | 0.013364 | 0.0 | 26.15 Comm | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.09 Other | | 0.003165 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 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 : 49132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49132 -330.20205 -330.20205 147.48835 -25.63959 80.187099 387.91755 -330.20205 0 49154 -330.20416 -330.20416 6.2643423 18.792623 -8.7497971 8.7502013 -330.20416 0 Loop time of 0.0495429 on 1 procs for 22 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.202053075 -330.204162666 -330.204162666 Force two-norm initial, final = 0.512631 0.0480289 Force max component initial, final = 0.481174 0.0233166 Final line search alpha, max atom move = 3.27209e-06 7.62939e-08 Iterations, force evaluations = 22 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033777 | 0.033777 | 0.033777 | 0.0 | 68.18 Neigh | 0.010511 | 0.010511 | 0.010511 | 0.0 | 21.22 Comm | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.09 Other | | 0.003434 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 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 : 49154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49154 -330.18084 -330.18084 97.30211 -19.013475 30.16712 280.75269 -330.18084 0 49174 -330.18238 -330.18238 14.583642 -3.9738537 38.49239 9.2323893 -330.18238 0 Loop time of 0.0397358 on 1 procs for 20 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.180839714 -330.182379378 -330.182379378 Force two-norm initial, final = 0.367061 0.0580468 Force max component initial, final = 0.348304 0.0477632 Final line search alpha, max atom move = 3.19467e-06 1.52588e-07 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025368 | 0.025368 | 0.025368 | 0.0 | 63.84 Neigh | 0.010456 | 0.010456 | 0.010456 | 0.0 | 26.31 Comm | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Other | | 0.002415 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 27 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 : 49174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49174 -330.16992 -330.16992 71.407867 -22.685127 60.299452 176.60927 -330.16992 0 49188 -330.17052 -330.17052 57.094432 88.76337 28.665341 53.854583 -330.17052 0 Loop time of 0.03215 on 1 procs for 14 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.169917868 -330.170524524 -330.170524524 Force two-norm initial, final = 0.24131 0.145042 Force max component initial, final = 0.219126 0.110148 Final line search alpha, max atom move = 5.03029e-07 5.54079e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021681 | 0.021681 | 0.021681 | 0.0 | 67.44 Neigh | 0.0072181 | 0.0072181 | 0.0072181 | 0.0 | 22.45 Comm | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002068 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49188 -330.16911 -330.16911 81.617766 93.308058 36.34891 115.19633 -330.16911 0 49189 -330.16911 -330.16911 81.617766 93.308058 36.34891 115.19633 -330.16911 0 Loop time of 0.0143099 on 1 procs for 1 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.169105428 -330.169105428 -330.169105428 Force two-norm initial, final = 0.199391 0.199391 Force max component initial, final = 0.142932 0.142932 Final line search alpha, max atom move = 2.66888e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012076 | 0.012076 | 0.012076 | 0.0 | 84.39 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 4.99 Comm | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.08 Other | | 0.001089 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49189 -330.17864 -330.17864 73.845133 121.2737 30.213827 70.047875 -330.17864 0 49190 -330.17864 -330.17864 73.845133 121.2737 30.213827 70.047875 -330.17864 0 Loop time of 0.0138791 on 1 procs for 1 steps with 116 atoms 115.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.178643135 -330.178643135 -330.178643135 Force two-norm initial, final = 0.184363 0.184363 Force max component initial, final = 0.150473 0.150473 Final line search alpha, max atom move = 2.53514e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012389 | 0.012389 | 0.012389 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.13 Other | | 0.001107 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49190 -330.19814 -330.19814 33.597382 166.77828 11.093445 -77.079578 -330.19814 0 49200 -330.19843 -330.19843 -9.1693356 -4.1714202 -4.7272161 -18.609371 -330.19843 0 49214 -330.19864 -330.19864 8.0142071 -0.72481262 -6.7669585 31.534392 -330.19864 0 Loop time of 0.058419 on 1 procs for 24 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.19813916 -330.198644166 -330.198644166 Force two-norm initial, final = 0.23544 0.0505306 Force max component initial, final = 0.206934 0.0391323 Final line search alpha, max atom move = 3.89928e-06 1.52588e-07 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044759 | 0.044759 | 0.044759 | 0.0 | 76.62 Neigh | 0.0090942 | 0.0090942 | 0.0090942 | 0.0 | 15.57 Comm | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 2.71 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.06 Other | | 0.002931 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49214 -330.22658 -330.22658 -65.18781 53.377569 -40.773396 -208.1676 -330.22658 0 49238 -330.2272 -330.2272 16.523961 13.090061 3.4431312 33.038689 -330.2272 0 Loop time of 0.0953739 on 1 procs for 24 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.226583526 -330.227200846 -330.227200846 Force two-norm initial, final = 0.28675 0.0476582 Force max component initial, final = 0.258292 0.0409973 Final line search alpha, max atom move = 4.9732e-06 2.03888e-07 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080062 | 0.080062 | 0.080062 | 0.0 | 83.95 Neigh | 0.010522 | 0.010522 | 0.010522 | 0.0 | 11.03 Comm | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.05 Other | | 0.003004 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49238 -330.26185 -330.26185 -86.07333 69.164421 -46.780698 -280.60371 -330.26185 0 49261 -330.26293 -330.26293 21.739399 13.436543 25.918231 25.863421 -330.26293 0 Loop time of 0.0941229 on 1 procs for 23 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.261850421 -330.262932678 -330.262932678 Force two-norm initial, final = 0.382395 0.0523145 Force max component initial, final = 0.348136 0.0321523 Final line search alpha, max atom move = 3.0153e-06 9.69489e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081272 | 0.081272 | 0.081272 | 0.0 | 86.35 Neigh | 0.0086114 | 0.0086114 | 0.0086114 | 0.0 | 9.15 Comm | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.04 Other | | 0.002688 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 49261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49261 -330.30246 -330.30246 -104.12815 67.375575 -41.860404 -337.89961 -330.30246 0 49278 -330.30403 -330.30403 70.695689 122.35756 26.797468 62.932034 -330.30403 0 Loop time of 0.0707431 on 1 procs for 17 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.30245545 -330.304033666 -330.304033666 Force two-norm initial, final = 0.453377 0.176563 Force max component initial, final = 0.419168 0.151754 Final line search alpha, max atom move = 2.51374e-07 3.8147e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061797 | 0.061797 | 0.061797 | 0.0 | 87.35 Neigh | 0.0048957 | 0.0048957 | 0.0048957 | 0.0 | 6.92 Comm | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.05 Other | | 0.002804 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 49278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49278 -330.34671 -330.34671 -68.987845 177.08998 -59.829456 -324.22406 -330.34671 0 49295 -330.34843 -330.34843 18.626637 61.310562 -13.12677 7.6961198 -330.34843 0 Loop time of 0.082422 on 1 procs for 17 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.346710991 -330.348429195 -330.348429195 Force two-norm initial, final = 0.481998 0.093587 Force max component initial, final = 0.402125 0.0760205 Final line search alpha, max atom move = 1.23459e-06 9.3854e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058692 | 0.058692 | 0.058692 | 0.0 | 71.21 Neigh | 0.019545 | 0.019545 | 0.019545 | 0.0 | 23.71 Comm | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.002768 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 49295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49295 -330.39045 -330.39045 -115.68346 129.08216 -114.66687 -361.46566 -330.39045 0 49300 -330.39145 -330.39145 -42.937138 -49.333948 476.6069 -556.08437 -330.39145 0 49355 -330.39352 -330.39352 21.075302 -0.66919609 43.558599 20.336502 -330.39352 0 Loop time of 0.170004 on 1 procs for 60 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.390450137 -330.393524601 -330.393524601 Force two-norm initial, final = 0.523279 0.0620355 Force max component initial, final = 0.448269 0.0540181 Final line search alpha, max atom move = 1.8922e-06 1.02213e-07 Iterations, force evaluations = 60 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087654 | 0.087654 | 0.087654 | 0.0 | 51.56 Neigh | 0.059302 | 0.059302 | 0.059302 | 0.0 | 34.88 Comm | 0.0037112 | 0.0037112 | 0.0037112 | 0.0 | 2.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Other | | 0.01924 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 58 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 : 49355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49355 -330.43156 -330.43156 -92.385626 95.686961 -72.918214 -299.92562 -330.43156 0 49366 -330.43252 -330.43252 52.897115 7.9720025 48.292922 102.42642 -330.43252 0 Loop time of 0.0316482 on 1 procs for 11 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431561408 -330.432515149 -330.432515149 Force two-norm initial, final = 0.418494 0.146427 Force max component initial, final = 0.371895 0.127025 Final line search alpha, max atom move = 5.37352e-07 6.82571e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022023 | 0.022023 | 0.022023 | 0.0 | 69.59 Neigh | 0.0062535 | 0.0062535 | 0.0062535 | 0.0 | 19.76 Comm | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002253 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 49366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49366 -330.45934 -330.45934 -23.215027 120.51091 -70.552056 -119.60393 -330.45934 0 49369 -330.45938 -330.45938 67.506261 68.287712 50.242002 83.98907 -330.45938 0 Loop time of 0.0222039 on 1 procs for 3 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.459335007 -330.459377515 -330.459377515 Force two-norm initial, final = 0.250912 0.180989 Force max component initial, final = 0.149406 0.104134 Final line search alpha, max atom move = 3.66327e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017978 | 0.017978 | 0.017978 | 0.0 | 80.97 Neigh | 0.0017493 | 0.0017493 | 0.0017493 | 0.0 | 7.88 Comm | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.08 Other | | 0.001804 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3800 ave 3800 max 3800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49369 -330.46966 -330.46966 42.35584 182.98616 -55.163733 -0.75490455 -330.46966 0 49372 -330.46969 -330.46969 79.058285 81.787451 72.64943 82.737974 -330.46969 0 Loop time of 0.0170569 on 1 procs for 3 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.469655326 -330.469691879 -330.469691879 Force two-norm initial, final = 0.270265 0.21353 Force max component initial, final = 0.226841 0.10257 Final line search alpha, max atom move = 2.37605e-07 2.43711e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015355 | 0.015355 | 0.015355 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001259 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49372 -330.46056 -330.46056 116.25024 196.36589 -7.4878535 159.87269 -330.46056 0 49373 -330.46056 -330.46056 116.25024 196.36589 -7.4878535 159.87269 -330.46056 0 Loop time of 0.0205319 on 1 procs for 1 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.46056232 -330.46056232 -330.46056232 Force two-norm initial, final = 0.329386 0.329386 Force max component initial, final = 0.243418 0.243418 Final line search alpha, max atom move = 7.83568e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016927 | 0.016927 | 0.016927 | 0.0 | 82.44 Neigh | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 3.63 Comm | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.002252 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49373 -330.43029 -330.43029 216.94648 299.00792 -58.097421 409.92896 -330.43029 0 49382 -330.43049 -330.43049 38.687024 28.135393 32.161593 55.764085 -330.43049 0 Loop time of 0.022872 on 1 procs for 9 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430286038 -330.430486307 -330.430486307 Force two-norm initial, final = 0.634256 0.0916109 Force max component initial, final = 0.508155 0.0691213 Final line search alpha, max atom move = 1.04347e-06 7.21257e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018281 | 0.018281 | 0.018281 | 0.0 | 79.93 Neigh | 0.0022075 | 0.0022075 | 0.0022075 | 0.0 | 9.65 Comm | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.001658 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49382 -330.37876 -330.37876 191.57713 93.189197 7.480788 474.06141 -330.37876 0 49396 -330.3801 -330.3801 43.083513 65.127551 25.917415 38.205572 -330.3801 0 Loop time of 0.0349419 on 1 procs for 14 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.378762792 -330.380102778 -330.380102778 Force two-norm initial, final = 0.614893 0.100978 Force max component initial, final = 0.587758 0.0807677 Final line search alpha, max atom move = 8.02092e-07 6.47832e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024552 | 0.024552 | 0.024552 | 0.0 | 70.27 Neigh | 0.0067291 | 0.0067291 | 0.0067291 | 0.0 | 19.26 Comm | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002457 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 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 : 49396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49396 -330.31104 -330.31104 225.852 67.229726 21.303028 589.02325 -330.31104 0 49400 -330.31151 -330.31151 -173.61009 -360.34212 -419.88987 259.40172 -330.31151 0 49414 -330.31437 -330.31437 25.540131 31.847248 31.001246 13.771899 -330.31437 0 Loop time of 0.0416172 on 1 procs for 18 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.311044864 -330.314374651 -330.314374651 Force two-norm initial, final = 0.766491 0.077991 Force max component initial, final = 0.730406 0.0395049 Final line search alpha, max atom move = 1.93125e-06 7.62939e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028407 | 0.028407 | 0.028407 | 0.0 | 68.26 Neigh | 0.0089562 | 0.0089562 | 0.0089562 | 0.0 | 21.52 Comm | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 3.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002738 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49414 -330.23354 -330.23354 221.41153 -31.607312 40.56317 655.27872 -330.23354 0 49434 -330.23923 -330.23923 74.151419 114.4212 -7.4239843 115.45704 -330.23923 0 Loop time of 0.0599821 on 1 procs for 20 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.233543776 -330.239229045 -330.239229045 Force two-norm initial, final = 0.859058 0.206328 Force max component initial, final = 0.812738 0.143171 Final line search alpha, max atom move = 2.66444e-07 3.8147e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042743 | 0.042743 | 0.042743 | 0.0 | 71.26 Neigh | 0.012227 | 0.012227 | 0.012227 | 0.0 | 20.38 Comm | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.05 Other | | 0.003177 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49434 -330.15456 -330.15456 273.57306 12.118284 12.224607 796.37628 -330.15456 0 49471 -330.16099 -330.16099 23.446773 10.602678 26.564004 33.173636 -330.16099 0 Loop time of 0.1101 on 1 procs for 37 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.154562627 -330.160994516 -330.160994516 Force two-norm initial, final = 1.01718 0.064387 Force max component initial, final = 0.987922 0.041143 Final line search alpha, max atom move = 1.51905e-06 6.24981e-08 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051198 | 0.051198 | 0.051198 | 0.0 | 46.50 Neigh | 0.037321 | 0.037321 | 0.037321 | 0.0 | 33.90 Comm | 0.017793 | 0.017793 | 0.017793 | 0.0 | 16.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Other | | 0.00375 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 34 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 : 49471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49471 -330.07913 -330.07913 231.9448 -82.310916 54.780153 723.36516 -330.07913 0 49500 -330.08418 -330.08418 38.385871 47.671418 48.108197 19.377998 -330.08418 0 49523 -330.08477 -330.08477 23.801226 23.695475 26.704271 21.003932 -330.08477 0 Loop time of 0.11968 on 1 procs for 52 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.079131713 -330.084769308 -330.084769308 Force two-norm initial, final = 0.934552 0.0638701 Force max component initial, final = 0.897616 0.0331459 Final line search alpha, max atom move = 1.75179e-06 5.80649e-08 Iterations, force evaluations = 52 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051498 | 0.051498 | 0.051498 | 0.0 | 43.03 Neigh | 0.059559 | 0.059559 | 0.059559 | 0.0 | 49.77 Comm | 0.0034051 | 0.0034051 | 0.0034051 | 0.0 | 2.85 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.05 Other | | 0.005143 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 63 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 : 49523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49523 -330.00982 -330.00982 242.78778 -31.616497 61.923844 698.056 -330.00982 0 49549 -330.01488 -330.01488 23.065872 14.044173 15.456311 39.697133 -330.01488 0 Loop time of 0.0684731 on 1 procs for 26 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.009821952 -330.01488365 -330.01488365 Force two-norm initial, final = 0.904694 0.071999 Force max component initial, final = 0.866441 0.0492644 Final line search alpha, max atom move = 1.91353e-06 9.42689e-08 Iterations, force evaluations = 26 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044982 | 0.044982 | 0.044982 | 0.0 | 65.69 Neigh | 0.017071 | 0.017071 | 0.017071 | 0.0 | 24.93 Comm | 0.002274 | 0.002274 | 0.002274 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.07 Other | | 0.004099 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49549 -329.95075 -329.95075 235.82996 -13.184168 54.967579 665.70646 -329.95075 0 49600 -329.95865 -329.95865 58.640304 29.326902 31.247145 115.34686 -329.95865 0 49609 -329.95918 -329.95918 38.053043 52.271688 23.442957 38.444485 -329.95918 0 Loop time of 0.176618 on 1 procs for 60 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.950746699 -329.959183346 -329.959183346 Force two-norm initial, final = 0.860978 0.0958211 Force max component initial, final = 0.826528 0.0649269 Final line search alpha, max atom move = 1.02209e-06 6.63612e-08 Iterations, force evaluations = 60 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10422 | 0.10422 | 0.10422 | 0.0 | 59.01 Neigh | 0.044887 | 0.044887 | 0.044887 | 0.0 | 25.41 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 5.92 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.05 Other | | 0.01694 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 52 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 : 49609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49609 -329.90964 -329.90964 221.41313 33.264187 63.604876 567.37032 -329.90964 0 49670 -329.91363 -329.91363 9.5555396 25.404355 3.0034729 0.25879054 -329.91363 0 Loop time of 0.227676 on 1 procs for 61 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.909644584 -329.913631537 -329.913631537 Force two-norm initial, final = 0.733909 0.0516446 Force max component initial, final = 0.70464 0.0315623 Final line search alpha, max atom move = 2.41725e-06 7.62939e-08 Iterations, force evaluations = 61 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14497 | 0.14497 | 0.14497 | 0.0 | 63.67 Neigh | 0.071847 | 0.071847 | 0.071847 | 0.0 | 31.56 Comm | 0.004133 | 0.004133 | 0.004133 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Other | | 0.006644 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 70 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 : 49670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49670 -329.87689 -329.87689 156.68571 7.2115098 39.673129 423.17249 -329.87689 0 49700 -329.87873 -329.87873 -232.64613 -247.60664 -64.534708 -385.79706 -329.87873 0 49736 -329.87975 -329.87975 24.406434 38.843152 8.3036741 26.072475 -329.87975 0 Loop time of 0.239582 on 1 procs for 66 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.876889074 -329.879752159 -329.879752159 Force two-norm initial, final = 0.542542 0.061159 Force max component initial, final = 0.525709 0.0482681 Final line search alpha, max atom move = 2.53056e-06 1.22145e-07 Iterations, force evaluations = 66 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1319 | 0.1319 | 0.1319 | 0.0 | 55.05 Neigh | 0.082852 | 0.082852 | 0.082852 | 0.0 | 34.58 Comm | 0.0042405 | 0.0042405 | 0.0042405 | 0.0 | 1.77 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.04 Other | | 0.02048 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49736 -329.85437 -329.85437 137.22243 28.864451 39.304052 343.49878 -329.85437 0 49795 -329.85504 -329.85504 16.986887 25.819746 25.093888 0.047027524 -329.85504 0 Loop time of 0.347244 on 1 procs for 59 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.854373325 -329.85503726 -329.85503726 Force two-norm initial, final = 0.443171 0.0589233 Force max component initial, final = 0.426813 0.0320889 Final line search alpha, max atom move = 2.37758e-06 7.62939e-08 Iterations, force evaluations = 59 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.285 | 0.285 | 0.285 | 0.0 | 82.08 Neigh | 0.023905 | 0.023905 | 0.023905 | 0.0 | 6.88 Comm | 0.0054564 | 0.0054564 | 0.0054564 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.06 Other | | 0.03267 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 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 : 49795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49795 -329.83949 -329.83949 93.335866 25.307674 46.514191 208.18573 -329.83949 0 49796 -329.83949 -329.83949 93.335866 25.307674 46.514191 208.18573 -329.83949 0 Loop time of 0.030134 on 1 procs for 1 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.839494657 -329.839494657 -329.839494657 Force two-norm initial, final = 0.277931 0.277931 Force max component initial, final = 0.258721 0.258721 Final line search alpha, max atom move = 1.47444e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027846 | 0.027846 | 0.027846 | 0.0 | 92.41 Neigh | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 2.47 Comm | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Other | | 0.001109 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49796 -329.83305 -329.83305 128.25951 29.767964 55.513936 299.49664 -329.83305 0 49800 -329.83316 -329.83316 -78.327891 -195.39504 -203.59873 164.01009 -329.83316 0 49846 -329.83545 -329.83545 79.423337 98.626768 47.079609 92.563634 -329.83545 0 Loop time of 0.178616 on 1 procs for 50 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.833051376 -329.835452987 -329.835452987 Force two-norm initial, final = 0.39424 0.178998 Force max component initial, final = 0.372197 0.122587 Final line search alpha, max atom move = 2.44775e-07 3.00064e-08 Iterations, force evaluations = 50 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08235 | 0.08235 | 0.08235 | 0.0 | 46.10 Neigh | 0.06688 | 0.06688 | 0.06688 | 0.0 | 37.44 Comm | 0.023792 | 0.023792 | 0.023792 | 0.0 | 13.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.04 Other | | 0.005492 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49846 -329.83804 -329.83804 66.99014 103.14313 41.727038 56.100258 -329.83804 0 49847 -329.83804 -329.83804 66.99014 103.14313 41.727038 56.100258 -329.83804 0 Loop time of 0.0302632 on 1 procs for 1 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.838044037 -329.838044037 -329.838044037 Force two-norm initial, final = 0.156278 0.156278 Force max component initial, final = 0.128193 0.128193 Final line search alpha, max atom move = 2.97574e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028756 | 0.028756 | 0.028756 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.05 Other | | 0.001128 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 49847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49847 -329.84891 -329.84891 12.016134 108.98557 22.933228 -95.870394 -329.84891 0 49855 -329.84911 -329.84911 0.6176402 -6.44222 -1.8800191 10.17516 -329.84911 0 Loop time of 0.060303 on 1 procs for 8 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.848905798 -329.84911205 -329.84911205 Force two-norm initial, final = 0.191588 0.0251861 Force max component initial, final = 0.135455 0.0126476 Final line search alpha, max atom move = 1.21386e-05 1.53525e-07 Iterations, force evaluations = 8 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033823 | 0.033823 | 0.033823 | 0.0 | 56.09 Neigh | 0.023934 | 0.023934 | 0.023934 | 0.0 | 39.69 Comm | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Other | | 0.001673 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 49855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49855 -329.8684 -329.8684 -91.01999 5.3748526 -31.81273 -246.62209 -329.8684 0 49876 -329.86916 -329.86916 7.4023776 38.021049 -26.718921 10.905005 -329.86916 0 Loop time of 0.09707 on 1 procs for 21 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.868398621 -329.86916247 -329.86916247 Force two-norm initial, final = 0.319732 0.0614674 Force max component initial, final = 0.306515 0.047248 Final line search alpha, max atom move = 1.75424e-06 8.28843e-08 Iterations, force evaluations = 21 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071525 | 0.071525 | 0.071525 | 0.0 | 73.68 Neigh | 0.020555 | 0.020555 | 0.020555 | 0.0 | 21.18 Comm | 0.0016685 | 0.0016685 | 0.0016685 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.05 Other | | 0.003275 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 49876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49876 -329.89746 -329.89746 -115.61782 56.97287 -64.155548 -339.67079 -329.89746 0 49887 -329.89832 -329.89832 51.800899 15.193406 48.960496 91.248795 -329.89832 0 Loop time of 0.04004 on 1 procs for 11 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.897456693 -329.898316732 -329.898316732 Force two-norm initial, final = 0.448016 0.137093 Force max component initial, final = 0.422101 0.113406 Final line search alpha, max atom move = 5.25432e-07 5.95871e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032428 | 0.032428 | 0.032428 | 0.0 | 80.99 Neigh | 0.0048599 | 0.0048599 | 0.0048599 | 0.0 | 12.14 Comm | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.00177 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 49887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49887 -329.93501 -329.93501 -99.57206 32.722871 7.0000884 -338.43914 -329.93501 0 49894 -329.93711 -329.93711 83.192351 49.956066 54.41414 145.20685 -329.93711 0 Loop time of 0.055793 on 1 procs for 7 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.935014634 -329.937109884 -329.937109884 Force two-norm initial, final = 0.450884 0.215079 Force max component initial, final = 0.420484 0.180428 Final line search alpha, max atom move = 1.65706e-07 2.9898e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03864 | 0.03864 | 0.03864 | 0.0 | 69.26 Neigh | 0.0041175 | 0.0041175 | 0.0041175 | 0.0 | 7.38 Comm | 0.011118 | 0.011118 | 0.011118 | 0.0 | 19.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.001889 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 49894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49894 -329.9826 -329.9826 -96.76077 58.261322 10.656493 -359.20013 -329.9826 0 49900 -329.98624 -329.98624 -199.05093 -194.59186 -212.50062 -190.06033 -329.98624 0 49954 -329.98958 -329.98958 14.775973 25.820125 20.0197 -1.5119064 -329.98958 0 Loop time of 0.16223 on 1 procs for 60 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.98259923 -329.989577155 -329.989577155 Force two-norm initial, final = 0.490505 0.0457452 Force max component initial, final = 0.446168 0.0320624 Final line search alpha, max atom move = 3.63647e-06 1.16594e-07 Iterations, force evaluations = 60 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083514 | 0.083514 | 0.083514 | 0.0 | 51.48 Neigh | 0.026228 | 0.026228 | 0.026228 | 0.0 | 16.17 Comm | 0.046906 | 0.046906 | 0.046906 | 0.0 | 28.91 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.04 Other | | 0.005496 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49954 -330.04712 -330.04712 -190.68893 39.932795 -22.322323 -589.67725 -330.04712 0 49993 -330.05091 -330.05091 -4.2905098 12.562486 -49.440137 24.006121 -330.05091 0 Loop time of 0.077456 on 1 procs for 39 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.047123295 -330.050907196 -330.050907196 Force two-norm initial, final = 0.757569 0.0763206 Force max component initial, final = 0.732274 0.0613738 Final line search alpha, max atom move = 1.40859e-06 8.64506e-08 Iterations, force evaluations = 39 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056444 | 0.056444 | 0.056444 | 0.0 | 72.87 Neigh | 0.013712 | 0.013712 | 0.013712 | 0.0 | 17.70 Comm | 0.0022538 | 0.0022538 | 0.0022538 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.07 Other | | 0.004992 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 49993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49993 -330.11611 -330.11611 -212.07904 52.108679 -86.695854 -601.64994 -330.11611 0 50000 -330.11896 -330.11896 -82.610302 -129.94857 -106.70949 -11.172849 -330.11896 0 50059 -330.12263 -330.12263 3.3000184 8.2280534 -8.4455252 10.117527 -330.12263 0 Loop time of 0.0967789 on 1 procs for 66 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.116108923 -330.122632637 -330.122632637 Force two-norm initial, final = 0.783845 0.0344982 Force max component initial, final = 0.746936 0.0125626 Final line search alpha, max atom move = 5.17094e-06 6.49605e-08 Iterations, force evaluations = 66 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063286 | 0.063286 | 0.063286 | 0.0 | 65.39 Neigh | 0.023596 | 0.023596 | 0.023596 | 0.0 | 24.38 Comm | 0.0035794 | 0.0035794 | 0.0035794 | 0.0 | 3.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.08 Other | | 0.006221 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 50059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50059 -330.19304 -330.19304 -198.28246 76.333001 -38.029315 -633.15108 -330.19304 0 50076 -330.19715 -330.19715 34.349495 39.245709 40.150899 23.651878 -330.19715 0 Loop time of 0.0395832 on 1 procs for 17 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.193041593 -330.197147156 -330.197147156 Force two-norm initial, final = 0.823449 0.0904322 Force max component initial, final = 0.785802 0.0498174 Final line search alpha, max atom move = 1.05958e-06 5.27857e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028717 | 0.028717 | 0.028717 | 0.0 | 72.55 Neigh | 0.0063796 | 0.0063796 | 0.0063796 | 0.0 | 16.12 Comm | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.003102 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 50076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50076 -330.2661 -330.2661 -162.28002 95.548605 19.518602 -601.90727 -330.2661 0 50100 -330.2712 -330.2712 305.25005 201.63202 536.11018 178.00796 -330.2712 0 50138 -330.27323 -330.27323 -0.78386712 37.907836 11.488417 -51.747854 -330.27323 0 Loop time of 0.102422 on 1 procs for 62 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.266102078 -330.273230655 -330.273230655 Force two-norm initial, final = 0.782139 0.0934357 Force max component initial, final = 0.7468 0.0642189 Final line search alpha, max atom move = 1.29455e-06 8.31343e-08 Iterations, force evaluations = 62 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063435 | 0.063435 | 0.063435 | 0.0 | 61.93 Neigh | 0.028152 | 0.028152 | 0.028152 | 0.0 | 27.49 Comm | 0.0039747 | 0.0039747 | 0.0039747 | 0.0 | 3.88 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.07 Other | | 0.006769 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50138 -330.33806 -330.33806 -200.94179 45.460684 2.588793 -650.87483 -330.33806 0 50156 -330.34145 -330.34145 27.408498 25.133195 26.287193 30.805106 -330.34145 0 Loop time of 0.098258 on 1 procs for 18 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.338060723 -330.341448789 -330.341448789 Force two-norm initial, final = 0.831015 0.0773304 Force max component initial, final = 0.807363 0.0382225 Final line search alpha, max atom move = 1.59702e-06 6.10422e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031722 | 0.031722 | 0.031722 | 0.0 | 32.28 Neigh | 0.043298 | 0.043298 | 0.043298 | 0.0 | 44.07 Comm | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.03 Other | | 0.02175 | | | 22.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 50156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50156 -330.39508 -330.39508 -161.94171 -32.093824 34.004568 -487.73587 -330.39508 0 50186 -330.40073 -330.40073 34.934077 70.932411 11.645069 22.224751 -330.40073 0 Loop time of 0.137338 on 1 procs for 30 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.395083658 -330.400731422 -330.400731422 Force two-norm initial, final = 0.628556 0.124468 Force max component initial, final = 0.60484 0.087934 Final line search alpha, max atom move = 3.9422e-07 3.46654e-08 Iterations, force evaluations = 30 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10459 | 0.10459 | 0.10459 | 0.0 | 76.15 Neigh | 0.027002 | 0.027002 | 0.027002 | 0.0 | 19.66 Comm | 0.0020416 | 0.0020416 | 0.0020416 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.04 Other | | 0.003658 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 34 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 : 50186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50186 -330.44059 -330.44059 -126.10838 -39.338066 48.503234 -387.49032 -330.44059 0 50200 -330.44268 -330.44268 -22.620275 -14.362412 -42.177562 -11.320851 -330.44268 0 50230 -330.44477 -330.44477 10.841769 16.427196 0.079903307 16.018208 -330.44477 0 Loop time of 0.14283 on 1 procs for 44 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.440589706 -330.444769676 -330.444769676 Force two-norm initial, final = 0.508092 0.0397282 Force max component initial, final = 0.480407 0.0203615 Final line search alpha, max atom move = 8.78313e-06 1.78838e-07 Iterations, force evaluations = 44 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10523 | 0.10523 | 0.10523 | 0.0 | 73.67 Neigh | 0.022537 | 0.022537 | 0.022537 | 0.0 | 15.78 Comm | 0.0023968 | 0.0023968 | 0.0023968 | 0.0 | 1.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.05 Other | | 0.01258 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 50230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50230 -330.46509 -330.46509 -92.477782 -121.85035 73.44659 -229.02958 -330.46509 0 50241 -330.46556 -330.46556 33.880628 24.40357 18.015254 59.223061 -330.46556 0 Loop time of 0.0411789 on 1 procs for 11 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.465088411 -330.465556075 -330.465556075 Force two-norm initial, final = 0.344544 0.0891339 Force max component initial, final = 0.283902 0.0734185 Final line search alpha, max atom move = 1.19859e-06 8.79985e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026984 | 0.026984 | 0.026984 | 0.0 | 65.53 Neigh | 0.0065825 | 0.0065825 | 0.0065825 | 0.0 | 15.99 Comm | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 2.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Other | | 0.006684 | | | 16.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 50241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50241 -330.4643 -330.4643 2.5940299 -120.16016 125.53611 2.406134 -330.4643 0 50249 -330.46458 -330.46458 10.821196 -24.901331 5.8017678 51.56315 -330.46458 0 Loop time of 0.0483189 on 1 procs for 8 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.464295614 -330.464582392 -330.464582392 Force two-norm initial, final = 0.219248 0.07666 Force max component initial, final = 0.155593 0.0639109 Final line search alpha, max atom move = 1.19375e-06 7.62939e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042208 | 0.042208 | 0.042208 | 0.0 | 87.35 Neigh | 0.003083 | 0.003083 | 0.003083 | 0.0 | 6.38 Comm | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.002132 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 50249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50249 -330.44338 -330.44338 46.560166 -170.55625 137.60857 172.62817 -330.44338 0 50253 -330.44347 -330.44347 48.827228 37.223784 39.384122 69.873777 -330.44347 0 Loop time of 0.0525122 on 1 procs for 4 steps with 116 atoms 38.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.443380079 -330.443467397 -330.443467397 Force two-norm initial, final = 0.351929 0.126945 Force max component initial, final = 0.213957 0.0865919 Final line search alpha, max atom move = 5.5557e-07 4.81079e-08 Iterations, force evaluations = 4 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032599 | 0.032599 | 0.032599 | 0.0 | 62.08 Neigh | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 2.76 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 31.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Other | | 0.001666 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50253 -330.40607 -330.40607 140.28341 -101.96613 179.81677 342.99958 -330.40607 0 50263 -330.40767 -330.40767 32.851781 38.018929 27.020156 33.516257 -330.40767 0 Loop time of 0.0424311 on 1 procs for 10 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.406066371 -330.407665745 -330.407665745 Force two-norm initial, final = 0.522936 0.0831913 Force max component initial, final = 0.425115 0.0471388 Final line search alpha, max atom move = 1.08656e-06 5.12192e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035907 | 0.035907 | 0.035907 | 0.0 | 84.62 Neigh | 0.0035629 | 0.0035629 | 0.0035629 | 0.0 | 8.40 Comm | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.002046 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 50263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50263 -330.36122 -330.36122 166.69696 -72.583284 158.51209 414.16206 -330.36122 0 50279 -330.36317 -330.36317 11.407601 -5.374255 16.934824 22.662234 -330.36317 0 Loop time of 0.0840831 on 1 procs for 16 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.361219849 -330.363173734 -330.363173734 Force two-norm initial, final = 0.57679 0.0547506 Force max component initial, final = 0.513373 0.0280874 Final line search alpha, max atom move = 2.7163e-06 7.62939e-08 Iterations, force evaluations = 16 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054619 | 0.054619 | 0.054619 | 0.0 | 64.96 Neigh | 0.025332 | 0.025332 | 0.025332 | 0.0 | 30.13 Comm | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.04 Other | | 0.00259 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 50279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50279 -330.40296 -330.40296 -148.82354 -55.258914 -4.9335184 -386.2782 -330.40296 0 50289 -330.40372 -330.40372 19.73931 26.062735 23.656704 9.4984915 -330.40372 0 Loop time of 0.0607479 on 1 procs for 10 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.402955069 -330.403721181 -330.403721181 Force two-norm initial, final = 0.495661 0.0571505 Force max component initial, final = 0.47889 0.0323051 Final line search alpha, max atom move = 2.1317e-06 6.88649e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052825 | 0.052825 | 0.052825 | 0.0 | 86.96 Neigh | 0.0047557 | 0.0047557 | 0.0047557 | 0.0 | 7.83 Comm | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.002154 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50289 -330.35983 -330.35983 176.3922 -49.81014 157.1499 421.83684 -330.35983 0 50300 -330.36072 -330.36072 -73.879154 -117.70316 0.1902409 -104.12454 -330.36072 0 50312 -330.3609 -330.3609 22.253671 8.4578138 36.554242 21.748956 -330.3609 0 Loop time of 0.109087 on 1 procs for 23 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.359826542 -330.360897981 -330.360897981 Force two-norm initial, final = 0.575133 0.0585789 Force max component initial, final = 0.522881 0.0453163 Final line search alpha, max atom move = 3.36717e-06 1.52588e-07 Iterations, force evaluations = 23 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079238 | 0.079238 | 0.079238 | 0.0 | 72.64 Neigh | 0.024095 | 0.024095 | 0.024095 | 0.0 | 22.09 Comm | 0.0019455 | 0.0019455 | 0.0019455 | 0.0 | 1.78 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.05 Other | | 0.003742 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 50312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50312 -330.31747 -330.31747 188.46667 -52.579478 154.4814 463.49808 -330.31747 0 50326 -330.31911 -330.31911 173.06526 162.80064 191.25037 165.14477 -330.31911 0 Loop time of 0.058579 on 1 procs for 14 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.317467422 -330.319109186 -330.319109186 Force two-norm initial, final = 0.625199 0.37448 Force max component initial, final = 0.574618 0.237118 Final line search alpha, max atom move = 4.70485e-08 1.11561e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0496 | 0.0496 | 0.0496 | 0.0 | 84.67 Neigh | 0.00594 | 0.00594 | 0.00594 | 0.0 | 10.14 Comm | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.001976 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50326 -330.27978 -330.27978 329.3265 105.84763 291.65135 590.48053 -330.27978 0 50352 -330.28264 -330.28264 39.314804 45.341625 88.213338 -15.61055 -330.28264 0 Loop time of 0.101009 on 1 procs for 26 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.27978411 -330.282637471 -330.282637471 Force two-norm initial, final = 0.842346 0.128419 Force max component initial, final = 0.732069 0.1094 Final line search alpha, max atom move = 6.97386e-07 7.62939e-08 Iterations, force evaluations = 26 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053846 | 0.053846 | 0.053846 | 0.0 | 53.31 Neigh | 0.027117 | 0.027117 | 0.027117 | 0.0 | 26.85 Comm | 0.001658 | 0.001658 | 0.001658 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.04 Other | | 0.01834 | | | 18.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 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 : 50352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50352 -330.25126 -330.25126 169.22677 -4.1451301 166.81151 345.01393 -330.25126 0 50361 -330.2523 -330.2523 60.782009 41.608665 47.806868 92.930493 -330.2523 0 Loop time of 0.054666 on 1 procs for 9 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.25126088 -330.252298282 -330.252298282 Force two-norm initial, final = 0.492351 0.151822 Force max component initial, final = 0.427875 0.115245 Final line search alpha, max atom move = 2.58472e-07 2.97876e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047224 | 0.047224 | 0.047224 | 0.0 | 86.39 Neigh | 0.0047908 | 0.0047908 | 0.0047908 | 0.0 | 8.76 Comm | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.04 Other | | 0.001746 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50361 -330.22989 -330.22989 159.99681 3.5194415 104.99344 371.47754 -330.22989 0 50376 -330.23153 -330.23153 34.845754 32.657108 9.5163702 62.363784 -330.23153 0 Loop time of 0.0902832 on 1 procs for 15 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.229887855 -330.231527362 -330.231527362 Force two-norm initial, final = 0.488155 0.0987402 Force max component initial, final = 0.460754 0.0773453 Final line search alpha, max atom move = 1.03619e-06 8.01442e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043676 | 0.043676 | 0.043676 | 0.0 | 48.38 Neigh | 0.026165 | 0.026165 | 0.026165 | 0.0 | 28.98 Comm | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.05 Other | | 0.01883 | | | 20.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50376 -330.21954 -330.21954 98.406846 13.642816 43.412767 238.16496 -330.21954 0 50385 -330.22009 -330.22009 25.362497 37.358964 33.117342 5.6111855 -330.22009 0 Loop time of 0.061075 on 1 procs for 9 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.219537516 -330.220092258 -330.220092258 Force two-norm initial, final = 0.311562 0.0841066 Force max component initial, final = 0.295443 0.0463493 Final line search alpha, max atom move = 9.71659e-07 4.50357e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051153 | 0.051153 | 0.051153 | 0.0 | 83.75 Neigh | 0.0069156 | 0.0069156 | 0.0069156 | 0.0 | 11.32 Comm | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Other | | 0.001878 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 16 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 : 50385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50385 -330.21904 -330.21904 54.080622 43.277051 43.411029 75.553786 -330.21904 0 50386 -330.21904 -330.21904 54.080622 43.277051 43.411029 75.553786 -330.21904 0 Loop time of 0.0173562 on 1 procs for 1 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.219037149 -330.219037149 -330.219037149 Force two-norm initial, final = 0.133219 0.133219 Force max component initial, final = 0.0937327 0.0937327 Final line search alpha, max atom move = 4.06976e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014211 | 0.014211 | 0.014211 | 0.0 | 81.88 Neigh | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 6.69 Comm | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.13 Other | | 0.001422 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50386 -330.22859 -330.22859 48.273527 73.247371 30.926651 40.646559 -330.22859 0 50387 -330.22859 -330.22859 48.273527 73.247371 30.926651 40.646559 -330.22859 0 Loop time of 0.047627 on 1 procs for 1 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.228585344 -330.228585344 -330.228585344 Force two-norm initial, final = 0.129278 0.129278 Force max component initial, final = 0.0908713 0.0908713 Final line search alpha, max atom move = 4.19791e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045264 | 0.045264 | 0.045264 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.001796 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 50387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50387 -330.24772 -330.24772 6.6761746 120.14725 -2.8762931 -97.242438 -330.24772 0 50400 -330.24856 -330.24856 -22.322236 -8.0019849 -20.133797 -38.830926 -330.24856 0 50412 -330.24884 -330.24884 74.424924 96.203888 52.608187 74.462697 -330.24884 0 Loop time of 0.0938849 on 1 procs for 25 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.247719252 -330.248843434 -330.248843434 Force two-norm initial, final = 0.219321 0.170076 Force max component initial, final = 0.149056 0.119335 Final line search alpha, max atom move = 2.2671e-07 2.70544e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048385 | 0.048385 | 0.048385 | 0.0 | 51.54 Neigh | 0.0085137 | 0.0085137 | 0.0085137 | 0.0 | 9.07 Comm | 0.017362 | 0.017362 | 0.017362 | 0.0 | 18.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.05 Other | | 0.01956 | | | 20.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 50412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50412 -330.27628 -330.27628 -2.0574546 152.27897 -0.91030073 -157.54103 -330.27628 0 50425 -330.27665 -330.27665 18.89222 24.519828 18.941046 13.215786 -330.27665 0 Loop time of 0.082691 on 1 procs for 13 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.276280651 -330.276648178 -330.276648178 Force two-norm initial, final = 0.280367 0.0484451 Force max component initial, final = 0.19543 0.0304116 Final line search alpha, max atom move = 4.50129e-06 1.36891e-07 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040573 | 0.040573 | 0.040573 | 0.0 | 49.07 Neigh | 0.022644 | 0.022644 | 0.022644 | 0.0 | 27.38 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 20.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Other | | 0.002543 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 50425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50425 -330.31009 -330.31009 -87.34126 81.007208 -52.15518 -290.87581 -330.31009 0 50436 -330.31084 -330.31084 42.170122 -0.9592066 40.99339 86.476183 -330.31084 0 Loop time of 0.051605 on 1 procs for 11 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.310086696 -330.310842378 -330.310842378 Force two-norm initial, final = 0.393957 0.125309 Force max component initial, final = 0.360819 0.107286 Final line search alpha, max atom move = 6.57544e-07 7.05455e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044433 | 0.044433 | 0.044433 | 0.0 | 86.10 Neigh | 0.0044572 | 0.0044572 | 0.0044572 | 0.0 | 8.64 Comm | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.001768 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 50436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50436 -330.34796 -330.34796 -85.180889 51.720864 -46.503806 -260.75973 -330.34796 0 50446 -330.34952 -330.34952 38.42036 48.27568 40.254471 26.73093 -330.34952 0 Loop time of 0.057837 on 1 procs for 10 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.347963211 -330.349515596 -330.349515596 Force two-norm initial, final = 0.365292 0.103669 Force max component initial, final = 0.323417 0.0598633 Final line search alpha, max atom move = 9.77133e-07 5.84945e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050168 | 0.050168 | 0.050168 | 0.0 | 86.74 Neigh | 0.0050676 | 0.0050676 | 0.0050676 | 0.0 | 8.76 Comm | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.04 Other | | 0.00167 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50446 -330.38828 -330.38828 -97.711401 101.77888 -62.925191 -331.98789 -330.38828 0 50465 -330.39098 -330.39098 72.725632 91.373326 46.425141 80.378428 -330.39098 0 Loop time of 0.071629 on 1 procs for 19 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.388279604 -330.390981682 -330.390981682 Force two-norm initial, final = 0.465673 0.171567 Force max component initial, final = 0.411703 0.113281 Final line search alpha, max atom move = 3.36746e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043915 | 0.043915 | 0.043915 | 0.0 | 61.31 Neigh | 0.023226 | 0.023226 | 0.023226 | 0.0 | 32.42 Comm | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.05 Other | | 0.002747 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 26 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 : 50465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50465 -330.42953 -330.42953 -56.773433 164.05635 -74.647528 -259.72912 -330.42953 0 50500 -330.43162 -330.43162 -2.2892188 -9.3126323 -4.3959668 6.8409427 -330.43162 0 50502 -330.43162 -330.43162 10.954298 27.430649 16.655443 -11.223198 -330.43162 0 Loop time of 0.14284 on 1 procs for 37 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.429526361 -330.431621229 -330.431621229 Force two-norm initial, final = 0.405074 0.0477181 Force max component initial, final = 0.322033 0.0340014 Final line search alpha, max atom move = 4.68738e-06 1.59377e-07 Iterations, force evaluations = 37 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070959 | 0.070959 | 0.070959 | 0.0 | 49.68 Neigh | 0.065464 | 0.065464 | 0.065464 | 0.0 | 45.83 Comm | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 1.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.04 Other | | 0.004247 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 50502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50502 -330.46402 -330.46402 -88.143823 131.4357 -113.97329 -281.89387 -330.46402 0 50524 -330.465 -330.465 46.246559 71.791365 29.451616 37.496695 -330.465 0 Loop time of 0.0949869 on 1 procs for 22 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.464022907 -330.464995956 -330.464995956 Force two-norm initial, final = 0.423701 0.112535 Force max component initial, final = 0.349489 0.0889775 Final line search alpha, max atom move = 6.04746e-07 5.38088e-08 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079538 | 0.079538 | 0.079538 | 0.0 | 83.74 Neigh | 0.010387 | 0.010387 | 0.010387 | 0.0 | 10.93 Comm | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.04 Other | | 0.003294 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 26 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 : 50524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50524 -330.48527 -330.48527 -6.6509321 204.78899 -102.39623 -122.34556 -330.48527 0 50526 -330.48532 -330.48532 20.782662 14.688111 0.083508206 47.576367 -330.48532 0 Loop time of 0.0330679 on 1 procs for 2 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.485273298 -330.485319509 -330.485319509 Force two-norm initial, final = 0.326724 0.0834088 Force max component initial, final = 0.25386 0.0589846 Final line search alpha, max atom move = 1.60827e-06 9.4863e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014287 | 0.014287 | 0.014287 | 0.0 | 43.20 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 2.17 Comm | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.01756 | | | 53.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 50526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50526 -330.48751 -330.48751 28.297589 159.76285 -114.29439 39.424299 -330.48751 0 50529 -330.48753 -330.48753 43.832716 53.6488 36.424479 41.424867 -330.48753 0 Loop time of 0.0278931 on 1 procs for 3 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.487514677 -330.487525346 -330.487525346 Force two-norm initial, final = 0.25446 0.110144 Force max component initial, final = 0.19804 0.0664902 Final line search alpha, max atom move = 7.86807e-07 5.2315e-08 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026222 | 0.026222 | 0.026222 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.05 Other | | 0.001244 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50529 -330.46849 -330.46849 119.05916 200.78764 -51.166404 207.55624 -330.46849 0 50550 -330.46867 -330.46867 11.018021 16.471515 6.451371 10.131176 -330.46867 0 Loop time of 0.0956519 on 1 procs for 21 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.468486364 -330.468669324 -330.468669324 Force two-norm initial, final = 0.365457 0.031786 Force max component initial, final = 0.25728 0.0204167 Final line search alpha, max atom move = 6.75372e-06 1.37888e-07 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053266 | 0.053266 | 0.053266 | 0.0 | 55.69 Neigh | 0.025226 | 0.025226 | 0.025226 | 0.0 | 26.37 Comm | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.05 Other | | 0.01547 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50550 -330.427 -330.427 149.35924 142.9644 -51.682304 356.79561 -330.427 0 50559 -330.42805 -330.42805 29.010241 31.816977 36.904888 18.308858 -330.42805 0 Loop time of 0.0593989 on 1 procs for 9 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426996303 -330.428051812 -330.428051812 Force two-norm initial, final = 0.498093 0.074722 Force max component initial, final = 0.44232 0.0457645 Final line search alpha, max atom move = 1.32782e-06 6.07671e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051576 | 0.051576 | 0.051576 | 0.0 | 86.83 Neigh | 0.0048294 | 0.0048294 | 0.0048294 | 0.0 | 8.13 Comm | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.03 Other | | 0.002024 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50559 -330.36606 -330.36606 211.27348 106.04578 5.1469444 522.62773 -330.36606 0 50578 -330.36923 -330.36923 55.628581 38.337477 42.364124 86.184142 -330.36923 0 Loop time of 0.081953 on 1 procs for 19 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.366062026 -330.369229045 -330.369229045 Force two-norm initial, final = 0.688409 0.132027 Force max component initial, final = 0.647984 0.106842 Final line search alpha, max atom move = 3.93261e-07 4.20166e-08 Iterations, force evaluations = 19 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04639 | 0.04639 | 0.04639 | 0.0 | 56.61 Neigh | 0.031604 | 0.031604 | 0.031604 | 0.0 | 38.56 Comm | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.002454 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50578 -330.29237 -330.29237 259.34716 41.355798 31.065041 705.62063 -330.29237 0 50592 -330.29633 -330.29633 38.62343 15.771871 65.119207 34.979211 -330.29633 0 Loop time of 0.0724401 on 1 procs for 14 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.292365106 -330.29632663 -330.29632663 Force two-norm initial, final = 0.905403 0.117963 Force max component initial, final = 0.875014 0.0807801 Final line search alpha, max atom move = 4.78345e-07 3.86408e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061524 | 0.061524 | 0.061524 | 0.0 | 84.93 Neigh | 0.0077271 | 0.0077271 | 0.0077271 | 0.0 | 10.67 Comm | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.04 Other | | 0.002003 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 20 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 : 50592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50592 -330.20851 -330.20851 252.82634 -49.346389 69.506359 738.31906 -330.20851 0 50600 -330.21399 -330.21399 -16.670844 68.742273 38.220324 -156.97513 -330.21399 0 50625 -330.21701 -330.21701 28.278808 60.169949 24.185584 0.48089032 -330.21701 0 Loop time of 0.076174 on 1 procs for 33 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.208513553 -330.217011696 -330.217011696 Force two-norm initial, final = 0.972045 0.0886576 Force max component initial, final = 0.915776 0.0746745 Final line search alpha, max atom move = 9.39607e-07 7.01647e-08 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056168 | 0.056168 | 0.056168 | 0.0 | 73.74 Neigh | 0.013602 | 0.013602 | 0.013602 | 0.0 | 17.86 Comm | 0.0022044 | 0.0022044 | 0.0022044 | 0.0 | 2.89 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.07 Other | | 0.004127 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50625 -330.12803 -330.12803 243.95909 -40.31584 42.644537 729.54857 -330.12803 0 50650 -330.13458 -330.13458 37.273146 37.04424 22.235491 52.539706 -330.13458 0 Loop time of 0.045738 on 1 procs for 25 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.128027357 -330.134577234 -330.134577234 Force two-norm initial, final = 0.949573 0.10242 Force max component initial, final = 0.905127 0.0651713 Final line search alpha, max atom move = 1.17067e-06 7.62939e-08 Iterations, force evaluations = 25 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029476 | 0.029476 | 0.029476 | 0.0 | 64.45 Neigh | 0.011782 | 0.011782 | 0.011782 | 0.0 | 25.76 Comm | 0.0017555 | 0.0017555 | 0.0017555 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.002685 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 32 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 : 50650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50650 -330.04996 -330.04996 260.08883 -51.531449 52.112611 779.68533 -330.04996 0 50696 -330.0573 -330.0573 19.778969 11.681349 14.56609 33.089469 -330.0573 0 Loop time of 0.0820062 on 1 procs for 46 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.04996126 -330.05730292 -330.05730292 Force two-norm initial, final = 0.997359 0.0558695 Force max component initial, final = 0.967587 0.0410555 Final line search alpha, max atom move = 1.96363e-06 8.06177e-08 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052723 | 0.052723 | 0.052723 | 0.0 | 64.29 Neigh | 0.020392 | 0.020392 | 0.020392 | 0.0 | 24.87 Comm | 0.0031121 | 0.0031121 | 0.0031121 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.08 Other | | 0.005709 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50696 -329.98219 -329.98219 251.22512 -34.093331 53.81558 733.95311 -329.98219 0 50700 -329.98274 -329.98274 -181.39276 -367.64298 -393.93851 217.40321 -329.98274 0 50767 -329.99006 -329.99006 23.114999 10.704959 -20.312147 78.952186 -329.99006 0 Loop time of 0.118714 on 1 procs for 71 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.982185941 -329.990058811 -329.990058811 Force two-norm initial, final = 0.944526 0.11198 Force max component initial, final = 0.911114 0.0979971 Final line search alpha, max atom move = 7.51457e-07 7.36405e-08 Iterations, force evaluations = 71 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073797 | 0.073797 | 0.073797 | 0.0 | 62.16 Neigh | 0.032813 | 0.032813 | 0.032813 | 0.0 | 27.64 Comm | 0.0044451 | 0.0044451 | 0.0044451 | 0.0 | 3.74 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.07 Other | | 0.00755 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 73 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50767 -329.92758 -329.92758 243.5359 -7.8397884 22.156301 716.29118 -329.92758 0 50800 -329.93272 -329.93272 -1.1897581 -23.734874 1.5408154 18.624784 -329.93272 0 50822 -329.93378 -329.93378 15.080829 2.603455 33.031374 9.607657 -329.93378 0 Loop time of 0.0858679 on 1 procs for 55 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.927584178 -329.933778048 -329.933778048 Force two-norm initial, final = 0.920139 0.077751 Force max component initial, final = 0.889458 0.0410335 Final line search alpha, max atom move = 1.55587e-06 6.38427e-08 Iterations, force evaluations = 55 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057998 | 0.057998 | 0.057998 | 0.0 | 67.54 Neigh | 0.019007 | 0.019007 | 0.019007 | 0.0 | 22.14 Comm | 0.0030503 | 0.0030503 | 0.0030503 | 0.0 | 3.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.08 Other | | 0.005728 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50822 -329.88743 -329.88743 197.65238 -11.152742 72.605401 531.50448 -329.88743 0 50849 -329.88934 -329.88934 6.741572 33.377587 -18.78884 5.6359694 -329.88934 0 Loop time of 0.04966 on 1 procs for 27 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.887431322 -329.889341685 -329.889341685 Force two-norm initial, final = 0.681814 0.0569707 Force max component initial, final = 0.660228 0.041478 Final line search alpha, max atom move = 3.67876e-06 1.52588e-07 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035394 | 0.035394 | 0.035394 | 0.0 | 71.27 Neigh | 0.009351 | 0.009351 | 0.009351 | 0.0 | 18.83 Comm | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003242 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 20 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 : 50849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50849 -329.85427 -329.85427 151.77588 15.170938 14.641401 425.51531 -329.85427 0 50900 -329.85695 -329.85695 33.223249 38.702633 50.035664 10.931452 -329.85695 0 Loop time of 0.154955 on 1 procs for 51 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.854272388 -329.856950498 -329.856950498 Force two-norm initial, final = 0.546956 0.0829503 Force max component initial, final = 0.528703 0.0621847 Final line search alpha, max atom move = 1.22689e-06 7.62939e-08 Iterations, force evaluations = 51 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077114 | 0.077114 | 0.077114 | 0.0 | 49.77 Neigh | 0.040722 | 0.040722 | 0.040722 | 0.0 | 26.28 Comm | 0.018848 | 0.018848 | 0.018848 | 0.0 | 12.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.04 Other | | 0.0182 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 52 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 : 50900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50900 -329.83343 -329.83343 138.1332 24.239325 75.208444 314.95184 -329.83343 0 50928 -329.83441 -329.83441 15.501965 -29.332405 42.090229 33.748072 -329.83441 0 Loop time of 0.105646 on 1 procs for 28 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.833433346 -329.834405346 -329.834405346 Force two-norm initial, final = 0.415251 0.0844155 Force max component initial, final = 0.391402 0.0523168 Final line search alpha, max atom move = 1.31483e-06 6.87879e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052146 | 0.052146 | 0.052146 | 0.0 | 49.36 Neigh | 0.048043 | 0.048043 | 0.048043 | 0.0 | 45.48 Comm | 0.001868 | 0.001868 | 0.001868 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.04 Other | | 0.003545 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 28 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 : 50928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50928 -329.82066 -329.82066 82.492908 -35.185449 58.461743 224.20243 -329.82066 0 50939 -329.82087 -329.82087 17.697596 1.6316535 21.935413 29.525722 -329.82087 0 Loop time of 0.0719881 on 1 procs for 11 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.820664321 -329.820870231 -329.820870231 Force two-norm initial, final = 0.296628 0.0506828 Force max component initial, final = 0.278673 0.0366968 Final line search alpha, max atom move = 2.36576e-06 8.68158e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061971 | 0.061971 | 0.061971 | 0.0 | 86.08 Neigh | 0.0065234 | 0.0065234 | 0.0065234 | 0.0 | 9.06 Comm | 0.0012 | 0.0012 | 0.0012 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Other | | 0.002271 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50939 -329.8155 -329.8155 45.919598 2.5890071 27.778351 107.39143 -329.8155 0 50940 -329.8155 -329.8155 45.919598 2.5890071 27.778351 107.39143 -329.8155 0 Loop time of 0.0498309 on 1 procs for 1 steps with 116 atoms 32.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.815498748 -329.815498748 -329.815498748 Force two-norm initial, final = 0.14095 0.14095 Force max component initial, final = 0.133493 0.133493 Final line search alpha, max atom move = 5.71518e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046797 | 0.046797 | 0.046797 | 0.0 | 93.91 Neigh | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 1.80 Comm | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.04 Other | | 0.001599 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 50940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50940 -329.81816 -329.81816 33.262646 8.0468365 22.419495 69.321607 -329.81816 0 50941 -329.81816 -329.81816 33.262646 8.0468365 22.419495 69.321607 -329.81816 0 Loop time of 0.0465701 on 1 procs for 1 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.818156189 -329.818156189 -329.818156189 Force two-norm initial, final = 0.0939522 0.0939522 Force max component initial, final = 0.0861706 0.0861706 Final line search alpha, max atom move = 8.85383e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04348 | 0.04348 | 0.04348 | 0.0 | 93.37 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 1.58 Comm | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.001757 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50941 -329.82876 -329.82876 -18.769129 18.484527 6.1753819 -80.967296 -329.82876 0 50953 -329.82892 -329.82892 46.844539 52.328978 44.373818 43.830822 -329.82892 0 Loop time of 0.0582211 on 1 procs for 12 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.82875915 -329.828921313 -329.828921313 Force two-norm initial, final = 0.111171 0.102346 Force max component initial, final = 0.100647 0.0650426 Final line search alpha, max atom move = 8.08199e-07 5.25674e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046494 | 0.046494 | 0.046494 | 0.0 | 79.86 Neigh | 0.0081537 | 0.0081537 | 0.0081537 | 0.0 | 14.00 Comm | 0.001318 | 0.001318 | 0.001318 | 0.0 | 2.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.002228 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 18 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 : 50953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50953 -329.84755 -329.84755 -40.108748 69.724829 18.713838 -208.76491 -329.84755 0 50955 -329.84761 -329.84761 67.768131 89.70175 72.258038 41.344605 -329.84761 0 Loop time of 0.0349369 on 1 procs for 2 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.847554799 -329.847605677 -329.847605677 Force two-norm initial, final = 0.286763 0.172803 Force max component initial, final = 0.259486 0.111477 Final line search alpha, max atom move = 2.77504e-07 3.09352e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031703 | 0.031703 | 0.031703 | 0.0 | 90.74 Neigh | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 3.13 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.001547 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 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 : 50955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50955 -329.87363 -329.87363 -48.456929 110.8198 39.052813 -295.2434 -329.87363 0 50965 -329.87594 -329.87594 45.104224 50.879545 45.107199 39.325928 -329.87594 0 Loop time of 0.0693951 on 1 procs for 10 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.873634556 -329.875943792 -329.875943792 Force two-norm initial, final = 0.435373 0.119153 Force max component initial, final = 0.366936 0.0632177 Final line search alpha, max atom move = 4.44358e-07 2.80913e-08 Iterations, force evaluations = 10 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048034 | 0.048034 | 0.048034 | 0.0 | 69.22 Neigh | 0.017777 | 0.017777 | 0.017777 | 0.0 | 25.62 Comm | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.05 Other | | 0.002443 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50965 -329.91161 -329.91161 -107.80267 66.543268 4.5571906 -394.50848 -329.91161 0 50994 -329.91531 -329.91531 8.771084 16.91617 -32.255847 41.652929 -329.91531 0 Loop time of 0.0590589 on 1 procs for 29 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.911613545 -329.915311178 -329.915311178 Force two-norm initial, final = 0.520755 0.0749438 Force max component initial, final = 0.490218 0.0517649 Final line search alpha, max atom move = 1.89073e-06 9.78736e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039685 | 0.039685 | 0.039685 | 0.0 | 67.20 Neigh | 0.013174 | 0.013174 | 0.013174 | 0.0 | 22.31 Comm | 0.0021272 | 0.0021272 | 0.0021272 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.004027 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 50994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50994 -329.9617 -329.9617 -180.88571 21.51882 -77.947867 -486.2281 -329.9617 0 51000 -329.96379 -329.96379 245.70981 138.16687 535.05284 63.909733 -329.96379 0 51030 -329.96536 -329.96536 11.090783 33.061836 -5.3253196 5.5358323 -329.96536 0 Loop time of 0.058393 on 1 procs for 36 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.961700742 -329.965364875 -329.965364875 Force two-norm initial, final = 0.636371 0.0544335 Force max component initial, final = 0.604063 0.041059 Final line search alpha, max atom move = 3.71631e-06 1.52588e-07 Iterations, force evaluations = 36 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041067 | 0.041067 | 0.041067 | 0.0 | 70.33 Neigh | 0.011239 | 0.011239 | 0.011239 | 0.0 | 19.25 Comm | 0.0020678 | 0.0020678 | 0.0020678 | 0.0 | 3.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.08 Other | | 0.003954 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 51030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51030 -330.02188 -330.02188 -202.88794 37.968303 -51.913119 -594.71901 -330.02188 0 51081 -330.02765 -330.02765 3.565288 7.5684041 -0.12420422 3.2516642 -330.02765 0 Loop time of 0.101704 on 1 procs for 51 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.021883638 -330.027652767 -330.027652767 Force two-norm initial, final = 0.771214 0.0234332 Force max component initial, final = 0.738637 0.00939548 Final line search alpha, max atom move = 1.52588e-05 1.43364e-07 Iterations, force evaluations = 51 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068644 | 0.068644 | 0.068644 | 0.0 | 67.49 Neigh | 0.021973 | 0.021973 | 0.021973 | 0.0 | 21.60 Comm | 0.0035892 | 0.0035892 | 0.0035892 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.09 Other | | 0.007409 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 51081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51081 -330.09409 -330.09409 -216.74285 41.659979 -42.117874 -649.77067 -330.09409 0 51100 -330.0983 -330.0983 -43.303767 -236.13754 17.036511 89.189728 -330.0983 0 51105 -330.09868 -330.09868 24.421626 32.241093 8.0288912 32.994893 -330.09868 0 Loop time of 0.0597551 on 1 procs for 24 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.094085293 -330.098680486 -330.098680486 Force two-norm initial, final = 0.836915 0.0752045 Force max component initial, final = 0.806752 0.0409748 Final line search alpha, max atom move = 1.45121e-06 5.94629e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03849 | 0.03849 | 0.03849 | 0.0 | 64.41 Neigh | 0.014577 | 0.014577 | 0.014577 | 0.0 | 24.39 Comm | 0.0022447 | 0.0022447 | 0.0022447 | 0.0 | 3.76 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.004373 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 28 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 : 51105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51105 -330.16887 -330.16887 -186.14594 91.543837 -24.92837 -625.05329 -330.16887 0 51123 -330.17485 -330.17485 46.509239 27.0542 38.019056 74.454462 -330.17485 0 Loop time of 0.0377429 on 1 procs for 18 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.168869612 -330.174851312 -330.174851312 Force two-norm initial, final = 0.821826 0.134479 Force max component initial, final = 0.775812 0.0924332 Final line search alpha, max atom move = 4.64441e-07 4.29298e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025054 | 0.025054 | 0.025054 | 0.0 | 66.38 Neigh | 0.0087674 | 0.0087674 | 0.0087674 | 0.0 | 23.23 Comm | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002471 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 21 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 : 51123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51123 -330.24643 -330.24643 -162.62381 78.767417 17.458825 -584.09767 -330.24643 0 51200 -330.25837 -330.25837 72.269617 129.93554 48.275199 38.598115 -330.25837 0 51213 -330.25853 -330.25853 17.573955 9.7830384 25.137645 17.801181 -330.25853 0 Loop time of 0.148271 on 1 procs for 90 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.246425936 -330.258533193 -330.258533193 Force two-norm initial, final = 0.761208 0.0506084 Force max component initial, final = 0.724743 0.031183 Final line search alpha, max atom move = 2.44665e-06 7.62939e-08 Iterations, force evaluations = 90 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090772 | 0.090772 | 0.090772 | 0.0 | 61.22 Neigh | 0.041511 | 0.041511 | 0.041511 | 0.0 | 28.00 Comm | 0.0058191 | 0.0058191 | 0.0058191 | 0.0 | 3.92 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.08 Other | | 0.01004 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 51213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51213 -330.3291 -330.3291 -200.49715 13.300549 21.082474 -635.87447 -330.3291 0 51224 -330.33223 -330.33223 51.051195 55.833102 57.410787 39.909697 -330.33223 0 Loop time of 0.0367889 on 1 procs for 11 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.329095731 -330.332231492 -330.332231492 Force two-norm initial, final = 0.81835 0.136662 Force max component initial, final = 0.788764 0.0711885 Final line search alpha, max atom move = 5.35859e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026137 | 0.026137 | 0.026137 | 0.0 | 71.04 Neigh | 0.0065279 | 0.0065279 | 0.0065279 | 0.0 | 17.74 Comm | 0.001266 | 0.001266 | 0.001266 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.10 Other | | 0.002823 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51224 -330.3901 -330.3901 -155.27955 -10.48351 68.974909 -524.33004 -330.3901 0 51273 -330.39825 -330.39825 97.51268 116.51043 79.433898 96.593712 -330.39825 0 Loop time of 0.170805 on 1 procs for 49 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.390103625 -330.398254178 -330.398254178 Force two-norm initial, final = 0.700502 0.213854 Force max component initial, final = 0.650217 0.14442 Final line search alpha, max atom move = 2.04622e-07 2.95516e-08 Iterations, force evaluations = 49 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056703 | 0.056703 | 0.056703 | 0.0 | 33.20 Neigh | 0.075572 | 0.075572 | 0.075572 | 0.0 | 44.24 Comm | 0.016943 | 0.016943 | 0.016943 | 0.0 | 9.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.05 Other | | 0.02151 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 58 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 : 51273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51273 -330.44511 -330.44511 -90.375414 -11.803367 120.8475 -380.17037 -330.44511 0 51280 -330.44663 -330.44663 89.147946 104.48347 55.126275 107.83409 -330.44663 0 Loop time of 0.046329 on 1 procs for 7 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.445105895 -330.44663114 -330.44663114 Force two-norm initial, final = 0.51616 0.206161 Force max component initial, final = 0.471294 0.133708 Final line search alpha, max atom move = 2.25045e-07 3.00903e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028504 | 0.028504 | 0.028504 | 0.0 | 61.53 Neigh | 0.0032911 | 0.0032911 | 0.0032911 | 0.0 | 7.10 Comm | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Other | | 0.01375 | | | 29.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 51280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51280 -330.47364 -330.47364 -44.356194 -57.389845 128.24723 -203.92597 -330.47364 0 51300 -330.47591 -330.47591 -72.688615 7.7493372 -138.53775 -87.277434 -330.47591 0 51307 -330.47624 -330.47624 8.6597797 -13.758073 -4.5822683 44.319681 -330.47624 0 Loop time of 0.11592 on 1 procs for 27 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.473635965 -330.476242244 -330.476242244 Force two-norm initial, final = 0.333705 0.0764317 Force max component initial, final = 0.252757 0.0549413 Final line search alpha, max atom move = 1.67875e-06 9.22325e-08 Iterations, force evaluations = 27 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069472 | 0.069472 | 0.069472 | 0.0 | 59.93 Neigh | 0.025562 | 0.025562 | 0.025562 | 0.0 | 22.05 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 14.60 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.06 Other | | 0.003865 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51307 -330.48287 -330.48287 -55.303313 -186.33081 107.51992 -87.099044 -330.48287 0 51358 -330.48651 -330.48651 30.193955 30.338058 29.811906 30.431902 -330.48651 0 Loop time of 0.15448 on 1 procs for 51 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.482874918 -330.486509075 -330.486509075 Force two-norm initial, final = 0.292669 0.0750858 Force max component initial, final = 0.23093 0.0377152 Final line search alpha, max atom move = 1.4674e-06 5.53432e-08 Iterations, force evaluations = 51 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088974 | 0.088974 | 0.088974 | 0.0 | 57.60 Neigh | 0.043043 | 0.043043 | 0.043043 | 0.0 | 27.86 Comm | 0.01552 | 0.01552 | 0.01552 | 0.0 | 10.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.05 Other | | 0.006861 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 41 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 : 51358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51358 -330.47261 -330.47261 40.677628 -138.4449 173.22369 87.254099 -330.47261 0 51362 -330.47267 -330.47267 24.900654 31.690717 21.695997 21.315249 -330.47267 0 Loop time of 0.0210621 on 1 procs for 4 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.47260598 -330.47267438 -330.47267438 Force two-norm initial, final = 0.298548 0.0696564 Force max component initial, final = 0.214663 0.0392823 Final line search alpha, max atom move = 1.8865e-06 7.41058e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017558 | 0.017558 | 0.017558 | 0.0 | 83.36 Neigh | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 4.51 Comm | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001868 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 51362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51362 -330.44156 -330.44156 101.72244 -118.16544 176.88713 246.44563 -330.44156 0 51380 -330.44266 -330.44266 17.715907 20.492464 15.58986 17.065397 -330.44266 0 Loop time of 0.0398121 on 1 procs for 18 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.441555408 -330.442659083 -330.442659083 Force two-norm initial, final = 0.420102 0.0464962 Force max component initial, final = 0.305406 0.0254039 Final line search alpha, max atom move = 4.65884e-06 1.18352e-07 Iterations, force evaluations = 18 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027999 | 0.027999 | 0.027999 | 0.0 | 70.33 Neigh | 0.0074708 | 0.0074708 | 0.0074708 | 0.0 | 18.77 Comm | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002939 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 51380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51380 -330.40092 -330.40092 146.74468 -94.131351 166.06186 368.30352 -330.40092 0 51389 -330.4022 -330.4022 22.427987 19.017798 23.389222 24.876942 -330.4022 0 Loop time of 0.0267599 on 1 procs for 9 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.400915555 -330.402199032 -330.402199032 Force two-norm initial, final = 0.5344 0.0705892 Force max component initial, final = 0.456458 0.0308273 Final line search alpha, max atom move = 2.04179e-06 6.29428e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020229 | 0.020229 | 0.020229 | 0.0 | 75.59 Neigh | 0.003686 | 0.003686 | 0.003686 | 0.0 | 13.77 Comm | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.11 Other | | 0.001931 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 51389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51389 -330.44073 -330.44073 -139.89679 -31.906904 -14.1761 -373.60737 -330.44073 0 51392 -330.44081 -330.44081 78.355651 116.63167 126.50977 -8.0744878 -330.44081 0 Loop time of 0.0254698 on 1 procs for 3 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.440729043 -330.440812984 -330.440812984 Force two-norm initial, final = 0.485043 0.253708 Force max component initial, final = 0.463093 0.156776 Final line search alpha, max atom move = 1.21661e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020909 | 0.020909 | 0.020909 | 0.0 | 82.09 Neigh | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 5.79 Comm | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.002301 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51392 -330.40164 -330.40164 236.27538 45.534191 279.45054 383.84142 -330.40164 0 51400 -330.40194 -330.40194 -9.7310913 -35.401348 -5.6313043 11.839378 -330.40194 0 51406 -330.40207 -330.40207 37.131229 18.526446 44.709985 48.157256 -330.40207 0 Loop time of 0.0396831 on 1 procs for 14 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.401642539 -330.402067791 -330.402067791 Force two-norm initial, final = 0.593235 0.0886988 Force max component initial, final = 0.475678 0.0596785 Final line search alpha, max atom move = 9.36636e-07 5.5897e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026617 | 0.026617 | 0.026617 | 0.0 | 67.07 Neigh | 0.0086849 | 0.0086849 | 0.0086849 | 0.0 | 21.89 Comm | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 3.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002846 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 19 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 : 51406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51406 -330.36086 -330.36086 212.11566 -41.793187 189.48537 488.65481 -330.36086 0 51421 -330.36263 -330.36263 89.756622 79.116299 80.464079 109.68949 -330.36263 0 Loop time of 0.044827 on 1 procs for 15 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.360858699 -330.362626089 -330.362626089 Force two-norm initial, final = 0.666739 0.200232 Force max component initial, final = 0.605688 0.135938 Final line search alpha, max atom move = 2.80621e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031113 | 0.031113 | 0.031113 | 0.0 | 69.41 Neigh | 0.0085669 | 0.0085669 | 0.0085669 | 0.0 | 19.11 Comm | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003475 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 51421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51421 -330.32477 -330.32477 256.0699 22.157 208.15024 537.90246 -330.32477 0 51436 -330.32716 -330.32716 66.875146 39.614246 114.34411 46.667082 -330.32716 0 Loop time of 0.041501 on 1 procs for 15 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 = -330.324770725 -330.327163691 -330.327163691 Force two-norm initial, final = 0.734898 0.177136 Force max component initial, final = 0.66682 0.141785 Final line search alpha, max atom move = 2.69048e-07 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02896 | 0.02896 | 0.02896 | 0.0 | 69.78 Neigh | 0.0079272 | 0.0079272 | 0.0079272 | 0.0 | 19.10 Comm | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.07 Other | | 0.003144 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51436 -330.296 -330.296 208.31889 -13.109908 219.06178 419.0048 -330.296 0 51443 -330.2978 -330.2978 54.596979 31.894 69.627251 62.269687 -330.2978 0 Loop time of 0.0256989 on 1 procs for 7 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.295998385 -330.297796047 -330.297796047 Force two-norm initial, final = 0.611483 0.147419 Force max component initial, final = 0.519531 0.0863432 Final line search alpha, max atom move = 4.45808e-07 3.84925e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018149 | 0.018149 | 0.018149 | 0.0 | 70.62 Neigh | 0.0047858 | 0.0047858 | 0.0047858 | 0.0 | 18.62 Comm | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001854 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 51443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51443 -330.27581 -330.27581 162.5184 -7.7563974 145.85041 349.46119 -330.27581 0 51489 -330.28007 -330.28007 2.9752642 -41.66238 114.31896 -63.730792 -330.28007 0 Loop time of 0.076056 on 1 procs for 46 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 = -330.275807475 -330.28007296 -330.28007296 Force two-norm initial, final = 0.48268 0.17136 Force max component initial, final = 0.433378 0.141815 Final line search alpha, max atom move = 2.85732e-07 4.05211e-08 Iterations, force evaluations = 46 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053224 | 0.053224 | 0.053224 | 0.0 | 69.98 Neigh | 0.014861 | 0.014861 | 0.014861 | 0.0 | 19.54 Comm | 0.0025585 | 0.0025585 | 0.0025585 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.09 Other | | 0.005344 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51489 -330.26914 -330.26914 70.632658 -58.301131 157.86125 112.33786 -330.26914 0 51490 -330.26914 -330.26914 70.632658 -58.301131 157.86125 112.33786 -330.26914 0 Loop time of 0.0198538 on 1 procs for 1 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.269142426 -330.269142426 -330.269142426 Force two-norm initial, final = 0.255819 0.255819 Force max component initial, final = 0.195803 0.195803 Final line search alpha, max atom move = 9.74118e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017344 | 0.017344 | 0.017344 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001949 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51490 -330.26843 -330.26843 101.95668 -51.258252 170.17393 186.95436 -330.26843 0 51500 -330.26843 -330.26843 76.222053 -66.724806 141.09741 154.29355 -330.26843 0 51512 -330.26843 -330.26843 76.221367 -66.725166 141.09662 154.29265 -330.26843 0 Loop time of 0.077173 on 1 procs for 22 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.268425386 -330.268427562 -330.268427562 Force two-norm initial, final = 0.325756 0.279011 Force max component initial, final = 0.231888 0.191378 Final line search alpha, max atom move = 0.0130631 0.0025 Iterations, force evaluations = 22 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047212 | 0.047212 | 0.047212 | 0.0 | 61.18 Neigh | 0.021438 | 0.021438 | 0.021438 | 0.0 | 27.78 Comm | 0.0030408 | 0.0030408 | 0.0030408 | 0.0 | 3.94 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.08 Other | | 0.005406 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 51512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51512 -330.27814 -330.27814 70.134353 -34.678089 121.21321 123.86793 -330.27814 0 51513 -330.27814 -330.27814 70.134353 -34.678089 121.21321 123.86793 -330.27814 0 Loop time of 0.0195899 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.27814389 -330.27814389 -330.27814389 Force two-norm initial, final = 0.223244 0.223244 Force max component initial, final = 0.153643 0.153643 Final line search alpha, max atom move = 2.48283e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01605 | 0.01605 | 0.01605 | 0.0 | 81.93 Neigh | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 6.03 Comm | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001746 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51513 -330.2972 -330.2972 26.19321 14.753936 72.348045 -8.5223504 -330.2972 0 51514 -330.2972 -330.2972 26.19321 14.753936 72.348045 -8.5223504 -330.2972 0 Loop time of 0.0153949 on 1 procs for 1 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.297195049 -330.297195049 -330.297195049 Force two-norm initial, final = 0.09817 0.09817 Force max component initial, final = 0.0897389 0.0897389 Final line search alpha, max atom move = 8.50177e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013639 | 0.013639 | 0.013639 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001306 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 51514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51514 -330.32337 -330.32337 -53.542166 69.503229 0.1488455 -230.27857 -330.32337 0 51516 -330.32343 -330.32343 86.166726 115.9953 92.080357 50.424518 -330.32343 0 Loop time of 0.022686 on 1 procs for 2 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.323367206 -330.323426177 -330.323426177 Force two-norm initial, final = 0.317474 0.221886 Force max component initial, final = 0.285632 0.14385 Final line search alpha, max atom move = 2.11191e-07 3.03798e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018837 | 0.018837 | 0.018837 | 0.0 | 83.04 Neigh | 0.00105 | 0.00105 | 0.00105 | 0.0 | 4.63 Comm | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.12 Other | | 0.002081 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51516 -330.35396 -330.35396 -21.528148 167.56812 3.1950466 -235.34761 -330.35396 0 51538 -330.357 -330.357 22.631638 19.899927 34.993858 13.00113 -330.357 0 Loop time of 0.0557861 on 1 procs for 22 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.353960896 -330.356998769 -330.356998769 Force two-norm initial, final = 0.415101 0.0561517 Force max component initial, final = 0.29188 0.0433967 Final line search alpha, max atom move = 2.83935e-06 1.23219e-07 Iterations, force evaluations = 22 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041591 | 0.041591 | 0.041591 | 0.0 | 74.56 Neigh | 0.007658 | 0.007658 | 0.007658 | 0.0 | 13.73 Comm | 0.0018926 | 0.0018926 | 0.0018926 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.09 Other | | 0.004593 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 51538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51538 -330.3923 -330.3923 -108.68268 72.208331 -76.155751 -322.10061 -330.3923 0 51546 -330.39327 -330.39327 -33.728495 -56.831608 -73.675693 29.321816 -330.39327 0 Loop time of 0.0336339 on 1 procs for 8 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.392296815 -330.3932679 -330.3932679 Force two-norm initial, final = 0.437817 0.131714 Force max component initial, final = 0.399442 0.091355 Final line search alpha, max atom move = 7.65822e-07 6.99617e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024702 | 0.024702 | 0.024702 | 0.0 | 73.44 Neigh | 0.0063536 | 0.0063536 | 0.0063536 | 0.0 | 18.89 Comm | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 2.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Other | | 0.001737 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 51546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51546 -330.42878 -330.42878 -170.09477 -4.5368423 -198.10346 -307.64402 -330.42878 0 51565 -330.43114 -330.43114 70.249833 68.540136 60.559241 81.650124 -330.43114 0 Loop time of 0.038126 on 1 procs for 19 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.42878237 -330.431144569 -330.431144569 Force two-norm initial, final = 0.480822 0.167936 Force max component initial, final = 0.381482 0.101241 Final line search alpha, max atom move = 3.76793e-07 3.8147e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028222 | 0.028222 | 0.028222 | 0.0 | 74.02 Neigh | 0.0060768 | 0.0060768 | 0.0060768 | 0.0 | 15.94 Comm | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.13 Other | | 0.002513 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 51565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51565 -330.46557 -330.46557 -53.522885 145.05521 -79.52703 -226.09683 -330.46557 0 51575 -330.46645 -330.46645 18.374559 32.118773 39.193708 -16.188803 -330.46645 0 Loop time of 0.0257201 on 1 procs for 10 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.465572075 -330.46644846 -330.46644846 Force two-norm initial, final = 0.356043 0.0882412 Force max component initial, final = 0.280292 0.0485904 Final line search alpha, max atom move = 1.32327e-06 6.42979e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021104 | 0.021104 | 0.021104 | 0.0 | 82.05 Neigh | 0.0023119 | 0.0023119 | 0.0023119 | 0.0 | 8.99 Comm | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001607 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 51575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51575 -330.49303 -330.49303 -66.306565 144.02584 -104.55751 -238.38803 -330.49303 0 51600 -330.4944 -330.4944 -112.73688 -175.12903 -166.64113 3.5595355 -330.4944 0 51606 -330.49448 -330.49448 7.170635 9.5983973 1.8076295 10.105878 -330.49448 0 Loop time of 0.067203 on 1 procs for 31 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.493025329 -330.494482925 -330.494482925 Force two-norm initial, final = 0.37551 0.0332564 Force max component initial, final = 0.295507 0.0125287 Final line search alpha, max atom move = 6.08952e-06 7.62939e-08 Iterations, force evaluations = 31 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04597 | 0.04597 | 0.04597 | 0.0 | 68.40 Neigh | 0.013658 | 0.013658 | 0.013658 | 0.0 | 20.32 Comm | 0.0025623 | 0.0025623 | 0.0025623 | 0.0 | 3.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.08 Other | | 0.004944 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51606 -330.5074 -330.5074 -19.602703 159.75692 -135.8097 -82.755321 -330.5074 0 51609 -330.50743 -330.50743 -11.842796 -15.018459 -19.19528 -1.3146499 -330.50743 0 Loop time of 0.029273 on 1 procs for 3 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.507401617 -330.507434092 -330.507434092 Force two-norm initial, final = 0.284526 0.0612799 Force max component initial, final = 0.198021 0.0237966 Final line search alpha, max atom move = 1.80698e-06 4.29999e-08 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025473 | 0.025473 | 0.025473 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.11 Other | | 0.002954 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 51609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51609 -330.5014 -330.5014 31.26602 158.42766 -134.92422 70.294625 -330.5014 0 51610 -330.5014 -330.5014 31.26602 158.42766 -134.92422 70.294625 -330.5014 0 Loop time of 0.0236909 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.501400604 -330.501400604 -330.501400604 Force two-norm initial, final = 0.273871 0.273871 Force max component initial, final = 0.196372 0.196372 Final line search alpha, max atom move = 9.71295e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020835 | 0.020835 | 0.020835 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.00217 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 51610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51610 -330.47304 -330.47304 145.01969 334.45567 -223.54347 324.14686 -330.47304 0 51628 -330.47358 -330.47358 1.7722947 1.6368445 5.1844395 -1.5043999 -330.47358 0 Loop time of 0.0870011 on 1 procs for 18 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.473037207 -330.473582809 -330.473582809 Force two-norm initial, final = 0.645201 0.0167075 Force max component initial, final = 0.414559 0.00642971 Final line search alpha, max atom move = 3.05176e-05 1.96219e-07 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060676 | 0.060676 | 0.060676 | 0.0 | 69.74 Neigh | 0.021269 | 0.021269 | 0.021269 | 0.0 | 24.45 Comm | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.10 Other | | 0.003412 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51628 -330.42269 -330.42269 174.02791 146.19969 -53.892799 429.77686 -330.42269 0 51644 -330.42467 -330.42467 37.999311 34.735606 14.315961 64.946366 -330.42467 0 Loop time of 0.0993052 on 1 procs for 16 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422688039 -330.424673835 -330.424673835 Force two-norm initial, final = 0.590926 0.0982383 Force max component initial, final = 0.532787 0.0805043 Final line search alpha, max atom move = 7.39682e-07 5.95476e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068708 | 0.068708 | 0.068708 | 0.0 | 69.19 Neigh | 0.025185 | 0.025185 | 0.025185 | 0.0 | 25.36 Comm | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.04 Other | | 0.003634 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 51644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51644 -330.35537 -330.35537 245.21491 115.10341 -18.832432 639.37375 -330.35537 0 51659 -330.3582 -330.3582 98.217736 154.51584 44.353862 95.783503 -330.3582 0 Loop time of 0.0900249 on 1 procs for 15 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.355371713 -330.358202381 -330.358202381 Force two-norm initial, final = 0.828958 0.237614 Force max component initial, final = 0.792732 0.191641 Final line search alpha, max atom move = 1.99054e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056718 | 0.056718 | 0.056718 | 0.0 | 63.00 Neigh | 0.0088272 | 0.0088272 | 0.0088272 | 0.0 | 9.81 Comm | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.03 Other | | 0.02301 | | | 25.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 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 : 51659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51659 -330.27339 -330.27339 323.9418 157.34664 29.801155 784.67761 -330.27339 0 51681 -330.27976 -330.27976 68.953818 89.765783 78.460863 38.634806 -330.27976 0 Loop time of 0.100261 on 1 procs for 22 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.273390794 -330.279761295 -330.279761295 Force two-norm initial, final = 1.03345 0.165241 Force max component initial, final = 0.973039 0.111359 Final line search alpha, max atom move = 3.81431e-07 4.24758e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059823 | 0.059823 | 0.059823 | 0.0 | 59.67 Neigh | 0.011408 | 0.011408 | 0.011408 | 0.0 | 11.38 Comm | 0.025676 | 0.025676 | 0.025676 | 0.0 | 25.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.04 Other | | 0.003314 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 25 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 : 51681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51681 -330.18824 -330.18824 297.02735 25.011746 82.810879 783.25941 -330.18824 0 51700 -330.19473 -330.19473 109.43771 -101.50605 246.70951 183.10967 -330.19473 0 51710 -330.19574 -330.19574 58.780058 58.453214 50.134077 67.752883 -330.19574 0 Loop time of 0.127987 on 1 procs for 29 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.188238039 -330.195739463 -330.195739463 Force two-norm initial, final = 1.01192 0.153496 Force max component initial, final = 0.971548 0.0840218 Final line search alpha, max atom move = 2.84105e-07 2.3871e-08 Iterations, force evaluations = 29 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1053 | 0.1053 | 0.1053 | 0.0 | 82.28 Neigh | 0.015793 | 0.015793 | 0.015793 | 0.0 | 12.34 Comm | 0.0024142 | 0.0024142 | 0.0024142 | 0.0 | 1.89 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.04 Other | | 0.004394 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 34 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 : 51710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51710 -330.10252 -330.10252 290.98398 -41.097104 70.822551 843.2265 -330.10252 0 51770 -330.11308 -330.11308 43.579492 52.391138 45.031154 33.316185 -330.11308 0 Loop time of 0.188983 on 1 procs for 60 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.10251956 -330.113082236 -330.113082236 Force two-norm initial, final = 1.10067 0.112717 Force max component initial, final = 1.04621 0.0650399 Final line search alpha, max atom move = 9.37382e-07 6.09672e-08 Iterations, force evaluations = 60 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1179 | 0.1179 | 0.1179 | 0.0 | 62.39 Neigh | 0.025684 | 0.025684 | 0.025684 | 0.0 | 13.59 Comm | 0.023278 | 0.023278 | 0.023278 | 0.0 | 12.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Other | | 0.02203 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 57 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 : 51770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51770 -330.02696 -330.02696 282.20369 -28.931031 80.00181 795.54028 -330.02696 0 51800 -330.03402 -330.03402 1.7154418 69.006901 -9.121684 -54.738892 -330.03402 0 51824 -330.0351 -330.0351 22.39756 22.539205 15.381977 29.271499 -330.0351 0 Loop time of 0.173502 on 1 procs for 54 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.026963704 -330.03509847 -330.03509847 Force two-norm initial, final = 1.03199 0.0571812 Force max component initial, final = 0.987338 0.0363224 Final line search alpha, max atom move = 2.05683e-06 7.47091e-08 Iterations, force evaluations = 54 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14248 | 0.14248 | 0.14248 | 0.0 | 82.12 Neigh | 0.022653 | 0.022653 | 0.022653 | 0.0 | 13.06 Comm | 0.0032091 | 0.0032091 | 0.0032091 | 0.0 | 1.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Other | | 0.005079 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 54 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 : 51824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51824 -329.96024 -329.96024 265.38819 -14.541102 58.070552 752.63513 -329.96024 0 51899 -329.96754 -329.96754 66.013571 33.877525 60.889027 103.27416 -329.96754 0 Loop time of 0.187312 on 1 procs for 75 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.960237373 -329.967544286 -329.967544286 Force two-norm initial, final = 0.970136 0.155348 Force max component initial, final = 0.934402 0.128199 Final line search alpha, max atom move = 2.97561e-07 3.8147e-08 Iterations, force evaluations = 75 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12369 | 0.12369 | 0.12369 | 0.0 | 66.04 Neigh | 0.050559 | 0.050559 | 0.050559 | 0.0 | 26.99 Comm | 0.0047896 | 0.0047896 | 0.0047896 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.05 Other | | 0.008183 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 78 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 : 51899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51899 -329.90778 -329.90778 290.86424 24.578417 104.30283 743.71146 -329.90778 0 51900 -329.90793 -329.90793 -231.66493 -358.67328 -312.91348 -23.408029 -329.90793 0 51926 -329.91122 -329.91122 4.3779767 1.1938477 13.16074 -1.2206572 -329.91122 0 Loop time of 0.0517349 on 1 procs for 27 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.907782224 -329.911224086 -329.911224086 Force two-norm initial, final = 0.955185 0.0337846 Force max component initial, final = 0.923602 0.0163504 Final line search alpha, max atom move = 5.8105e-06 9.5004e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033117 | 0.033117 | 0.033117 | 0.0 | 64.01 Neigh | 0.013558 | 0.013558 | 0.013558 | 0.0 | 26.21 Comm | 0.0019212 | 0.0019212 | 0.0019212 | 0.0 | 3.71 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.07 Other | | 0.00309 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 32 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 : 51926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51926 -329.86427 -329.86427 192.66934 -11.919303 50.669411 539.25791 -329.86427 0 51950 -329.86755 -329.86755 8.8360674 18.474736 14.475486 -6.4420198 -329.86755 0 Loop time of 0.055088 on 1 procs for 24 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.864273836 -329.867547124 -329.867547124 Force two-norm initial, final = 0.69802 0.0523495 Force max component initial, final = 0.669938 0.0229601 Final line search alpha, max atom move = 3.32289e-06 7.62939e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03342 | 0.03342 | 0.03342 | 0.0 | 60.67 Neigh | 0.015957 | 0.015957 | 0.015957 | 0.0 | 28.97 Comm | 0.0022347 | 0.0022347 | 0.0022347 | 0.0 | 4.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.003437 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 36 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 : 51950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51950 -329.83303 -329.83303 152.93691 -2.067058 43.244485 417.6333 -329.83303 0 51984 -329.83594 -329.83594 34.646141 52.015608 56.241672 -4.3188562 -329.83594 0 Loop time of 0.084065 on 1 procs for 34 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.8330258 -329.835938414 -329.835938414 Force two-norm initial, final = 0.545152 0.10523 Force max component initial, final = 0.518972 0.0699035 Final line search alpha, max atom move = 1.09142e-06 7.62939e-08 Iterations, force evaluations = 34 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051197 | 0.051197 | 0.051197 | 0.0 | 60.90 Neigh | 0.024066 | 0.024066 | 0.024066 | 0.0 | 28.63 Comm | 0.0032301 | 0.0032301 | 0.0032301 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.08 Other | | 0.005508 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 52 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 : 51984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51984 -329.81293 -329.81293 135.02203 32.386486 75.57708 297.10253 -329.81293 0 52000 -329.81408 -329.81408 -204.41986 -272.62145 -111.98545 -228.65268 -329.81408 0 52047 -329.81634 -329.81634 22.911363 45.92931 23.586161 -0.78138354 -329.81634 0 Loop time of 0.0977521 on 1 procs for 63 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.812925599 -329.816342524 -329.816342524 Force two-norm initial, final = 0.392776 0.0715306 Force max component initial, final = 0.369264 0.0570964 Final line search alpha, max atom move = 1.89564e-06 1.08234e-07 Iterations, force evaluations = 63 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062904 | 0.062904 | 0.062904 | 0.0 | 64.35 Neigh | 0.025228 | 0.025228 | 0.025228 | 0.0 | 25.81 Comm | 0.0035048 | 0.0035048 | 0.0035048 | 0.0 | 3.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.07 Other | | 0.006031 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 54 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 : 52047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52047 -329.80333 -329.80333 82.92128 33.807958 34.666946 180.28894 -329.80333 0 52062 -329.80364 -329.80364 3.0539744 -1.1823558 -0.54522429 10.889503 -329.80364 0 Loop time of 0.045656 on 1 procs for 15 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.803328974 -329.803644158 -329.803644158 Force two-norm initial, final = 0.238129 0.0363708 Force max component initial, final = 0.224114 0.0135363 Final line search alpha, max atom move = 5.63623e-06 7.62939e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024554 | 0.024554 | 0.024554 | 0.0 | 53.78 Neigh | 0.017433 | 0.017433 | 0.017433 | 0.0 | 38.18 Comm | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.002322 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 22 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 : 52062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52062 -329.79867 -329.79867 26.983862 -3.5973587 2.5186608 82.030285 -329.79867 0 52063 -329.79867 -329.79867 26.983862 -3.5973587 2.5186608 82.030285 -329.79867 0 Loop time of 0.0218661 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.798671128 -329.798671128 -329.798671128 Force two-norm initial, final = 0.113107 0.113107 Force max component initial, final = 0.10198 0.10198 Final line search alpha, max atom move = 7.48128e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019115 | 0.019115 | 0.019115 | 0.0 | 87.42 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 3.30 Comm | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.05 Other | | 0.001426 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 52063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52063 -329.80138 -329.80138 14.496879 3.1275399 -2.5630716 42.926168 -329.80138 0 52064 -329.80138 -329.80138 14.496879 3.1275399 -2.5630716 42.926168 -329.80138 0 Loop time of 0.0180881 on 1 procs for 1 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.801381963 -329.801381963 -329.801381963 Force two-norm initial, final = 0.0672166 0.0672166 Force max component initial, final = 0.0533657 0.0533657 Final line search alpha, max atom move = 1.42964e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014858 | 0.014858 | 0.014858 | 0.0 | 82.14 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 5.94 Comm | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001573 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 52064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52064 -329.81172 -329.81172 -33.261877 19.107117 -15.409645 -103.4831 -329.81172 0 52071 -329.81181 -329.81181 88.406217 79.327767 103.5012 82.389686 -329.81181 0 Loop time of 0.0239501 on 1 procs for 7 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.811716677 -329.811813273 -329.811813273 Force two-norm initial, final = 0.136359 0.192831 Force max component initial, final = 0.12865 0.128663 Final line search alpha, max atom move = 1.90859e-07 2.45565e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01851 | 0.01851 | 0.01851 | 0.0 | 77.28 Neigh | 0.0029726 | 0.0029726 | 0.0029726 | 0.0 | 12.41 Comm | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.001664 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 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 : 52071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52071 -329.82979 -329.82979 7.446541 103.13813 82.874278 -163.67279 -329.82979 0 52088 -329.83045 -329.83045 26.011669 41.408194 25.410553 11.216261 -329.83045 0 Loop time of 0.0347669 on 1 procs for 17 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.82978769 -329.830447427 -329.830447427 Force two-norm initial, final = 0.273777 0.0669571 Force max component initial, final = 0.203452 0.0514667 Final line search alpha, max atom move = 1.90694e-06 9.81439e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023551 | 0.023551 | 0.023551 | 0.0 | 67.74 Neigh | 0.00775 | 0.00775 | 0.00775 | 0.0 | 22.29 Comm | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.06 Other | | 0.002187 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 20 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 : 52088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52088 -329.85711 -329.85711 -91.501273 66.194574 -3.7926863 -336.90571 -329.85711 0 52100 -329.85795 -329.85795 47.247165 117.79603 73.951914 -50.006452 -329.85795 0 52119 -329.85827 -329.85827 21.587608 30.398247 15.476302 18.888275 -329.85827 0 Loop time of 0.0608749 on 1 procs for 31 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.857109578 -329.858270036 -329.858270036 Force two-norm initial, final = 0.43748 0.0512781 Force max component initial, final = 0.418762 0.0377743 Final line search alpha, max atom move = 2.31542e-06 8.74634e-08 Iterations, force evaluations = 31 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042565 | 0.042565 | 0.042565 | 0.0 | 69.92 Neigh | 0.011851 | 0.011851 | 0.011851 | 0.0 | 19.47 Comm | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 3.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.07 Other | | 0.004225 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 52119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52119 -329.89423 -329.89423 -134.63729 46.087799 -22.136351 -427.86331 -329.89423 0 52140 -329.89582 -329.89582 39.850774 55.640825 46.871763 17.039734 -329.89582 0 Loop time of 0.0448532 on 1 procs for 21 steps with 116 atoms 107.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.894229035 -329.895815111 -329.895815111 Force two-norm initial, final = 0.552174 0.102498 Force max component initial, final = 0.53173 0.0691255 Final line search alpha, max atom move = 9.23345e-07 6.38267e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029405 | 0.029405 | 0.029405 | 0.0 | 65.56 Neigh | 0.011126 | 0.011126 | 0.011126 | 0.0 | 24.80 Comm | 0.001668 | 0.001668 | 0.001668 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.06 Other | | 0.002627 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52140 -329.94135 -329.94135 -154.10844 55.365478 2.0445725 -519.73537 -329.94135 0 52168 -329.94571 -329.94571 15.037745 5.0268203 26.88755 13.198864 -329.94571 0 Loop time of 0.055217 on 1 procs for 28 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.941349053 -329.945708509 -329.945708509 Force two-norm initial, final = 0.670217 0.0491695 Force max component initial, final = 0.645748 0.0333975 Final line search alpha, max atom move = 4.56885e-06 1.52588e-07 Iterations, force evaluations = 28 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035261 | 0.035261 | 0.035261 | 0.0 | 63.86 Neigh | 0.01439 | 0.01439 | 0.01439 | 0.0 | 26.06 Comm | 0.0020993 | 0.0020993 | 0.0020993 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.07 Other | | 0.003429 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 32 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 : 52168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52168 -330.00291 -330.00291 -208.86226 5.4531961 -21.87898 -610.161 -330.00291 0 52200 -330.00736 -330.00736 165.3502 243.93023 132.39097 119.7294 -330.00736 0 52213 -330.00779 -330.00779 8.8013164 5.2768661 -35.667733 56.794816 -330.00779 0 Loop time of 0.074331 on 1 procs for 45 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.00290865 -330.007789888 -330.007789888 Force two-norm initial, final = 0.783994 0.0898203 Force max component initial, final = 0.757886 0.0705587 Final line search alpha, max atom move = 1.50038e-06 1.05865e-07 Iterations, force evaluations = 45 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050401 | 0.050401 | 0.050401 | 0.0 | 67.81 Neigh | 0.017159 | 0.017159 | 0.017159 | 0.0 | 23.08 Comm | 0.0025532 | 0.0025532 | 0.0025532 | 0.0 | 3.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.07 Other | | 0.004145 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52213 -330.075 -330.075 -222.58721 34.316887 -82.020477 -620.05803 -330.075 0 52243 -330.08003 -330.08003 26.968577 32.22273 22.238975 26.444026 -330.08003 0 Loop time of 0.119377 on 1 procs for 30 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.074996891 -330.080031086 -330.080031086 Force two-norm initial, final = 0.810704 0.0709204 Force max component initial, final = 0.769925 0.0399897 Final line search alpha, max atom move = 1.54367e-06 6.17307e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079218 | 0.079218 | 0.079218 | 0.0 | 66.36 Neigh | 0.034739 | 0.034739 | 0.034739 | 0.0 | 29.10 Comm | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Other | | 0.003441 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 52243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52243 -330.15237 -330.15237 -196.60751 88.600582 -14.904867 -663.51824 -330.15237 0 52291 -330.1611 -330.1611 47.223962 44.507889 50.701034 46.462964 -330.1611 0 Loop time of 0.157818 on 1 procs for 48 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.152368155 -330.161103156 -330.161103156 Force two-norm initial, final = 0.866057 0.11624 Force max component initial, final = 0.823606 0.0629152 Final line search alpha, max atom move = 7.03702e-07 4.42735e-08 Iterations, force evaluations = 48 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097934 | 0.097934 | 0.097934 | 0.0 | 62.05 Neigh | 0.034809 | 0.034809 | 0.034809 | 0.0 | 22.06 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 12.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.04 Other | | 0.005637 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 53 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52291 -330.23777 -330.23777 -180.16935 94.945049 28.65717 -664.11028 -330.23777 0 52300 -330.2416 -330.2416 74.397424 96.268208 69.246944 57.677119 -330.2416 0 52309 -330.24248 -330.24248 16.03559 -15.29218 30.34523 33.053719 -330.24248 0 Loop time of 0.0735888 on 1 procs for 18 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.237768639 -330.242479647 -330.242479647 Force two-norm initial, final = 0.869604 0.07662 Force max component initial, final = 0.824043 0.0410272 Final line search alpha, max atom move = 1.50555e-06 6.17686e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063618 | 0.063618 | 0.063618 | 0.0 | 86.45 Neigh | 0.0065827 | 0.0065827 | 0.0065827 | 0.0 | 8.95 Comm | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 1.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.04 Other | | 0.002155 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 52309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52309 -330.31451 -330.31451 -212.19656 -17.122621 24.667998 -644.13507 -330.31451 0 52351 -330.32208 -330.32208 52.091029 30.272634 59.529708 66.470744 -330.32208 0 Loop time of 0.135759 on 1 procs for 42 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.31451437 -330.322080993 -330.322080993 Force two-norm initial, final = 0.829223 0.134722 Force max component initial, final = 0.799046 0.0824771 Final line search alpha, max atom move = 3.27095e-07 2.69778e-08 Iterations, force evaluations = 42 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1116 | 0.1116 | 0.1116 | 0.0 | 82.20 Neigh | 0.017322 | 0.017322 | 0.017322 | 0.0 | 12.76 Comm | 0.002506 | 0.002506 | 0.002506 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.05 Other | | 0.004261 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52351 -330.38658 -330.38658 -176.33491 -43.709058 74.29406 -559.58972 -330.38658 0 52370 -330.39167 -330.39167 109.06901 107.1541 53.71569 166.33725 -330.39167 0 Loop time of 0.0466509 on 1 procs for 19 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.386581977 -330.391672817 -330.391672817 Force two-norm initial, final = 0.739191 0.258703 Force max component initial, final = 0.693938 0.206324 Final line search alpha, max atom move = 1.19268e-07 2.46078e-08 Iterations, force evaluations = 19 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031391 | 0.031391 | 0.031391 | 0.0 | 67.29 Neigh | 0.010146 | 0.010146 | 0.010146 | 0.0 | 21.75 Comm | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.003422 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 52370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52370 -330.44311 -330.44311 -100.65357 -35.719799 93.780799 -360.0217 -330.44311 0 52400 -330.4484 -330.4484 30.074934 23.103047 63.274805 3.8469506 -330.4484 0 52414 -330.45172 -330.45172 58.267973 63.256509 34.881918 76.665492 -330.45172 0 Loop time of 0.139607 on 1 procs for 44 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.443107495 -330.451716487 -330.451716487 Force two-norm initial, final = 0.494978 0.152179 Force max component initial, final = 0.44631 0.0950579 Final line search alpha, max atom move = 4.01302e-07 3.8147e-08 Iterations, force evaluations = 44 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10257 | 0.10257 | 0.10257 | 0.0 | 73.47 Neigh | 0.013918 | 0.013918 | 0.013918 | 0.0 | 9.97 Comm | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 1.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Other | | 0.02066 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52414 -330.48752 -330.48752 -110.32263 -126.8472 114.07662 -318.19732 -330.48752 0 52448 -330.48988 -330.48988 31.978697 39.865807 28.037166 28.033117 -330.48988 0 Loop time of 0.0809491 on 1 procs for 34 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.487524821 -330.489883613 -330.489883613 Force two-norm initial, final = 0.474091 0.0932584 Force max component initial, final = 0.394375 0.0494062 Final line search alpha, max atom move = 1.39488e-06 6.89154e-08 Iterations, force evaluations = 34 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041917 | 0.041917 | 0.041917 | 0.0 | 51.78 Neigh | 0.024461 | 0.024461 | 0.024461 | 0.0 | 30.22 Comm | 0.0021594 | 0.0021594 | 0.0021594 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.06 Other | | 0.01236 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52448 -330.50422 -330.50422 -65.428538 -162.29103 143.66101 -177.6556 -330.50422 0 52455 -330.50493 -330.50493 48.235438 -40.298617 69.613712 115.39122 -330.50493 0 Loop time of 0.0240359 on 1 procs for 7 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 = -330.504224841 -330.504930912 -330.504930912 Force two-norm initial, final = 0.364583 0.178484 Force max component initial, final = 0.220152 0.14301 Final line search alpha, max atom move = 3.07002e-07 4.39045e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018504 | 0.018504 | 0.018504 | 0.0 | 76.99 Neigh | 0.0028214 | 0.0028214 | 0.0028214 | 0.0 | 11.74 Comm | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.001928 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52455 -330.49819 -330.49819 32.885524 -227.28068 216.10004 109.83721 -330.49819 0 52459 -330.4983 -330.4983 25.433795 23.749953 23.150197 29.401236 -330.4983 0 Loop time of 0.021632 on 1 procs for 4 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.498186225 -330.498297746 -330.498297746 Force two-norm initial, final = 0.413262 0.0651802 Force max component initial, final = 0.281615 0.0364271 Final line search alpha, max atom move = 1.72144e-06 6.2707e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018684 | 0.018684 | 0.018684 | 0.0 | 86.37 Neigh | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 3.44 Comm | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001389 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 52459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52459 -330.47419 -330.47419 86.387923 -129.72013 185.9306 202.9533 -330.47419 0 52481 -330.47469 -330.47469 32.615549 67.417493 19.657836 10.771318 -330.47469 0 Loop time of 0.097363 on 1 procs for 22 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.474194276 -330.474691285 -330.474691285 Force two-norm initial, final = 0.381909 0.0933267 Force max component initial, final = 0.251473 0.0835654 Final line search alpha, max atom move = 1.20487e-06 1.00686e-07 Iterations, force evaluations = 22 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064666 | 0.064666 | 0.064666 | 0.0 | 66.42 Neigh | 0.013169 | 0.013169 | 0.013169 | 0.0 | 13.53 Comm | 0.001575 | 0.001575 | 0.001575 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.05 Other | | 0.01791 | | | 18.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 52481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52481 -330.43897 -330.43897 155.89548 -43.758139 185.29034 326.15425 -330.43897 0 52497 -330.43983 -330.43983 7.4399119 26.723364 14.843153 -19.246781 -330.43983 0 Loop time of 0.081208 on 1 procs for 16 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438970085 -330.439829071 -330.439829071 Force two-norm initial, final = 0.478599 0.0548874 Force max component initial, final = 0.40415 0.0331259 Final line search alpha, max atom move = 3.7813e-06 1.25259e-07 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048208 | 0.048208 | 0.048208 | 0.0 | 59.36 Neigh | 0.024598 | 0.024598 | 0.024598 | 0.0 | 30.29 Comm | 0.0058441 | 0.0058441 | 0.0058441 | 0.0 | 7.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Other | | 0.002526 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 22 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 : 52497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52497 -330.47495 -330.47495 -149.16069 -22.902502 -37.919707 -386.65986 -330.47495 0 52500 -330.47505 -330.47505 58.172058 6.6155369 12.978264 154.92237 -330.47505 0 52509 -330.47588 -330.47588 31.805251 55.00035 -11.168517 51.583921 -330.47588 0 Loop time of 0.0834899 on 1 procs for 12 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.474954806 -330.475880531 -330.475880531 Force two-norm initial, final = 0.493371 0.0991638 Force max component initial, final = 0.479198 0.068149 Final line search alpha, max atom move = 1.11952e-06 7.62939e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072192 | 0.072192 | 0.072192 | 0.0 | 86.47 Neigh | 0.0070193 | 0.0070193 | 0.0070193 | 0.0 | 8.41 Comm | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 1.85 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.04 Other | | 0.002684 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52509 -330.43921 -330.43921 198.21054 -15.02084 170.42635 439.22611 -330.43921 0 52524 -330.44028 -330.44028 -1.5931366 -16.299815 -7.2241737 18.744579 -330.44028 0 Loop time of 0.058017 on 1 procs for 15 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.439210042 -330.440281633 -330.440281633 Force two-norm initial, final = 0.595985 0.0426455 Force max component initial, final = 0.544243 0.0232241 Final line search alpha, max atom move = 6.57023e-06 1.52588e-07 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038258 | 0.038258 | 0.038258 | 0.0 | 65.94 Neigh | 0.01639 | 0.01639 | 0.01639 | 0.0 | 28.25 Comm | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Other | | 0.002194 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 52524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52524 -330.40192 -330.40192 182.33878 -71.682136 164.59256 454.10591 -330.40192 0 52533 -330.40349 -330.40349 54.623863 78.96826 65.484894 19.418433 -330.40349 0 Loop time of 0.0430651 on 1 procs for 9 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.40192175 -330.403489494 -330.403489494 Force two-norm initial, final = 0.625746 0.142869 Force max component initial, final = 0.562794 0.097906 Final line search alpha, max atom move = 3.34681e-07 3.27673e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024558 | 0.024558 | 0.024558 | 0.0 | 57.02 Neigh | 0.014701 | 0.014701 | 0.014701 | 0.0 | 34.14 Comm | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.002613 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52533 -330.3679 -330.3679 228.75723 24.864877 217.29503 444.11178 -330.3679 0 52547 -330.37039 -330.37039 40.564475 29.727295 45.940273 46.025857 -330.37039 0 Loop time of 0.0288651 on 1 procs for 14 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.367898484 -330.370387354 -330.370387354 Force two-norm initial, final = 0.630605 0.105509 Force max component initial, final = 0.550484 0.0570456 Final line search alpha, max atom move = 8.59409e-07 4.90255e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020102 | 0.020102 | 0.020102 | 0.0 | 69.64 Neigh | 0.0058491 | 0.0058491 | 0.0058491 | 0.0 | 20.26 Comm | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.001869 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 16 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 : 52547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52547 -330.3408 -330.3408 189.04094 -21.560613 171.70703 416.9764 -330.3408 0 52580 -330.34393 -330.34393 8.4866772 10.390781 11.379929 3.6893212 -330.34393 0 Loop time of 0.053262 on 1 procs for 33 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.34080027 -330.343931466 -330.343931466 Force two-norm initial, final = 0.581159 0.0278794 Force max component initial, final = 0.516951 0.0141111 Final line search alpha, max atom move = 9.62032e-06 1.35753e-07 Iterations, force evaluations = 33 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035576 | 0.035576 | 0.035576 | 0.0 | 66.79 Neigh | 0.012224 | 0.012224 | 0.012224 | 0.0 | 22.95 Comm | 0.001909 | 0.001909 | 0.001909 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.09 Other | | 0.003506 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52580 -330.32378 -330.32378 118.5638 -26.221455 100.27845 281.6344 -330.32378 0 52600 -330.32443 -330.32443 77.199418 110.67922 13.561145 107.35789 -330.32443 0 52603 -330.32444 -330.32444 15.051472 45.21831 -26.317444 26.25355 -330.32444 0 Loop time of 0.0520511 on 1 procs for 23 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.323784999 -330.324436857 -330.324436857 Force two-norm initial, final = 0.381437 0.0806548 Force max component initial, final = 0.349229 0.0560852 Final line search alpha, max atom move = 1.36032e-06 7.62939e-08 Iterations, force evaluations = 23 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034811 | 0.034811 | 0.034811 | 0.0 | 66.88 Neigh | 0.011801 | 0.011801 | 0.011801 | 0.0 | 22.67 Comm | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 3.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003565 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52603 -330.31379 -330.31379 87.515453 28.020142 26.151106 208.37511 -330.31379 0 52624 -330.31434 -330.31434 13.86754 9.3149409 9.3407617 22.946918 -330.31434 0 Loop time of 0.040292 on 1 procs for 21 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.313790607 -330.314344709 -330.314344709 Force two-norm initial, final = 0.272022 0.0408925 Force max component initial, final = 0.258416 0.0284562 Final line search alpha, max atom move = 4.3797e-06 1.2463e-07 Iterations, force evaluations = 21 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025888 | 0.025888 | 0.025888 | 0.0 | 64.25 Neigh | 0.010272 | 0.010272 | 0.010272 | 0.0 | 25.49 Comm | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.00247 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 28 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 : 52624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52624 -330.31398 -330.31398 47.293392 17.844191 22.495694 101.54029 -330.31398 0 52625 -330.31398 -330.31398 47.293392 17.844191 22.495694 101.54029 -330.31398 0 Loop time of 0.0145929 on 1 procs for 1 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.313981943 -330.313981943 -330.313981943 Force two-norm initial, final = 0.133967 0.133967 Force max component initial, final = 0.125936 0.125936 Final line search alpha, max atom move = 6.05817e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012227 | 0.012227 | 0.012227 | 0.0 | 83.79 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 4.87 Comm | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.11 Other | | 0.001213 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 52625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52625 -330.32358 -330.32358 41.373595 50.756973 -3.3969883 76.760801 -330.32358 0 52626 -330.32358 -330.32358 41.373595 50.756973 -3.3969883 76.760801 -330.32358 0 Loop time of 0.0175629 on 1 procs for 1 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.323579775 -330.323579775 -330.323579775 Force two-norm initial, final = 0.119669 0.119669 Force max component initial, final = 0.0952027 0.0952027 Final line search alpha, max atom move = 8.01384e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013773 | 0.013773 | 0.013773 | 0.0 | 78.42 Neigh | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 6.32 Comm | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.002088 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52626 -330.34198 -330.34198 -3.8327416 100.21778 -64.430895 -47.285105 -330.34198 0 52629 -330.34201 -330.34201 12.889146 -12.997864 13.273901 38.3914 -330.34201 0 Loop time of 0.019675 on 1 procs for 3 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.341979541 -330.342011837 -330.342011837 Force two-norm initial, final = 0.177321 0.0933238 Force max component initial, final = 0.124295 0.0476177 Final line search alpha, max atom move = 8.01108e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016027 | 0.016027 | 0.016027 | 0.0 | 81.46 Neigh | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 7.52 Comm | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001455 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 52629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52629 -330.36694 -330.36694 -69.991414 40.34027 -76.495408 -173.8191 -330.36694 0 52637 -330.36826 -330.36826 47.108831 20.751125 114.44903 6.1263403 -330.36826 0 Loop time of 0.025095 on 1 procs for 8 steps with 116 atoms 111.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.366938755 -330.368259311 -330.368259311 Force two-norm initial, final = 0.286344 0.15025 Force max component initial, final = 0.215576 0.141943 Final line search alpha, max atom move = 5.37496e-07 7.62939e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019029 | 0.019029 | 0.019029 | 0.0 | 75.83 Neigh | 0.0034261 | 0.0034261 | 0.0034261 | 0.0 | 13.65 Comm | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.07 Other | | 0.001782 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 52637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52637 -330.3982 -330.3982 -67.775351 72.153282 -0.3832175 -275.09612 -330.3982 0 52639 -330.39828 -330.39828 104.68439 141.76046 114.96295 57.329766 -330.39828 0 Loop time of 0.0179279 on 1 procs for 2 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.398196186 -330.398275061 -330.398275061 Force two-norm initial, final = 0.377434 0.272229 Force max component initial, final = 0.341137 0.175752 Final line search alpha, max atom move = 8.81331e-08 1.54896e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01421 | 0.01421 | 0.01421 | 0.0 | 79.26 Neigh | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 10.63 Comm | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.06 Other | | 0.001299 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52639 -330.42904 -330.42904 -27.065435 184.23784 -12.80728 -252.62686 -330.42904 0 52657 -330.43379 -330.43379 143.40514 155.55957 147.0147 127.64117 -330.43379 0 Loop time of 0.0434551 on 1 procs for 18 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.42903732 -330.433788 -330.433788 Force two-norm initial, final = 0.458141 0.311168 Force max component initial, final = 0.313221 0.192816 Final line search alpha, max atom move = 9.89207e-08 1.90735e-08 Iterations, force evaluations = 18 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030839 | 0.030839 | 0.030839 | 0.0 | 70.97 Neigh | 0.0081418 | 0.0081418 | 0.0081418 | 0.0 | 18.74 Comm | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.002959 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52657 -330.46663 -330.46663 4.3232687 206.41509 -1.7032885 -191.74199 -330.46663 0 52689 -330.46814 -330.46814 23.010682 54.968638 30.308471 -16.245064 -330.46814 0 Loop time of 0.0599959 on 1 procs for 32 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.46662793 -330.468139504 -330.468139504 Force two-norm initial, final = 0.367841 0.0923167 Force max component initial, final = 0.255875 0.0681275 Final line search alpha, max atom move = 1.30885e-06 8.91689e-08 Iterations, force evaluations = 32 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043558 | 0.043558 | 0.043558 | 0.0 | 72.60 Neigh | 0.01014 | 0.01014 | 0.01014 | 0.0 | 16.90 Comm | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.08 Other | | 0.004173 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 52689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52689 -330.4979 -330.4979 -95.800134 131.54193 -128.27694 -290.66539 -330.4979 0 52700 -330.49847 -330.49847 53.119448 24.051967 16.512657 118.79372 -330.49847 0 52724 -330.49896 -330.49896 11.726849 4.0569722 16.923779 14.199796 -330.49896 0 Loop time of 0.0633831 on 1 procs for 35 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.49790025 -330.498956892 -330.498956892 Force two-norm initial, final = 0.432476 0.0501763 Force max component initial, final = 0.360303 0.0209788 Final line search alpha, max atom move = 4.10146e-06 8.60436e-08 Iterations, force evaluations = 35 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047012 | 0.047012 | 0.047012 | 0.0 | 74.17 Neigh | 0.0092432 | 0.0092432 | 0.0092432 | 0.0 | 14.58 Comm | 0.0021067 | 0.0021067 | 0.0021067 | 0.0 | 3.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.10 Other | | 0.004936 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 52724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52724 -330.51974 -330.51974 -57.767017 125.63468 -139.01377 -159.92196 -330.51974 0 52742 -330.52029 -330.52029 -3.4169211 3.494062 -20.393072 6.6482471 -330.52029 0 Loop time of 0.0475781 on 1 procs for 18 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.519742831 -330.520287797 -330.520287797 Force two-norm initial, final = 0.318313 0.0366614 Force max component initial, final = 0.198215 0.0252781 Final line search alpha, max atom move = 7.71618e-06 1.9505e-07 Iterations, force evaluations = 18 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03596 | 0.03596 | 0.03596 | 0.0 | 75.58 Neigh | 0.0061731 | 0.0061731 | 0.0061731 | 0.0 | 12.97 Comm | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.09 Other | | 0.003827 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 52742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52742 -330.52624 -330.52624 -2.6473031 177.26204 -163.32983 -21.874121 -330.52624 0 52744 -330.52626 -330.52626 9.1405998 13.242859 1.712186 12.466755 -330.52626 0 Loop time of 0.018724 on 1 procs for 2 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.526236803 -330.526262501 -330.526262501 Force two-norm initial, final = 0.300897 0.0327198 Force max component initial, final = 0.219695 0.0164088 Final line search alpha, max atom move = 9.29914e-06 1.52588e-07 Iterations, force evaluations = 2 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015819 | 0.015819 | 0.015819 | 0.0 | 84.49 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 3.94 Comm | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001618 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 52744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52744 -330.5121 -330.5121 87.579438 218.17969 -115.65763 160.21626 -330.5121 0 52747 -330.51212 -330.51212 56.964533 80.07727 38.529188 52.287142 -330.51212 0 Loop time of 0.0240359 on 1 procs for 3 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 = -330.512097092 -330.512123723 -330.512123723 Force two-norm initial, final = 0.369812 0.140843 Force max component initial, final = 0.270404 0.099231 Final line search alpha, max atom move = 3.05315e-07 3.02967e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020663 | 0.020663 | 0.020663 | 0.0 | 85.97 Neigh | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 2.40 Comm | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.002136 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 1 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 : 52747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52747 -330.47438 -330.47438 208.34225 284.46539 -50.635683 391.19703 -330.47438 0 52762 -330.47645 -330.47645 17.847627 18.394989 2.665188 32.482703 -330.47645 0 Loop time of 0.032707 on 1 procs for 15 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.474375638 -330.47645042 -330.47645042 Force two-norm initial, final = 0.629707 0.0516422 Force max component initial, final = 0.484851 0.0402583 Final line search alpha, max atom move = 3.23112e-06 1.30079e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023017 | 0.023017 | 0.023017 | 0.0 | 70.37 Neigh | 0.0063787 | 0.0063787 | 0.0063787 | 0.0 | 19.50 Comm | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002192 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52762 -330.41737 -330.41737 220.62514 176.7312 -54.740134 539.88436 -330.41737 0 52777 -330.42012 -330.42012 34.228317 31.522987 42.998184 28.163781 -330.42012 0 Loop time of 0.0351059 on 1 procs for 15 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.417371279 -330.420120983 -330.420120983 Force two-norm initial, final = 0.734382 0.0882148 Force max component initial, final = 0.66926 0.0533227 Final line search alpha, max atom move = 1.0795e-06 5.75617e-08 Iterations, force evaluations = 15 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024708 | 0.024708 | 0.024708 | 0.0 | 70.38 Neigh | 0.0069349 | 0.0069349 | 0.0069349 | 0.0 | 19.75 Comm | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002274 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 52777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52777 -330.34231 -330.34231 267.72259 116.35849 9.8768686 676.93241 -330.34231 0 52800 -330.34799 -330.34799 -42.652383 18.327711 -30.900828 -115.38403 -330.34799 0 52802 -330.348 -330.348 35.335178 66.288702 37.577956 2.1388761 -330.348 0 Loop time of 0.0513639 on 1 procs for 25 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.342306833 -330.348003294 -330.348003294 Force two-norm initial, final = 0.893576 0.103066 Force max component initial, final = 0.839305 0.0822211 Final line search alpha, max atom move = 8.39154e-07 6.89961e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033814 | 0.033814 | 0.033814 | 0.0 | 65.83 Neigh | 0.012454 | 0.012454 | 0.012454 | 0.0 | 24.25 Comm | 0.001816 | 0.001816 | 0.001816 | 0.0 | 3.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.07 Other | | 0.003224 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52802 -330.25833 -330.25833 278.92203 68.734341 26.444472 741.58729 -330.25833 0 52822 -330.26503 -330.26503 44.774978 41.284291 40.386535 52.654108 -330.26503 0 Loop time of 0.040359 on 1 procs for 20 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.258327463 -330.265031649 -330.265031649 Force two-norm initial, final = 0.968681 0.112976 Force max component initial, final = 0.919689 0.0652863 Final line search alpha, max atom move = 6.30039e-07 4.11329e-08 Iterations, force evaluations = 20 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027665 | 0.027665 | 0.027665 | 0.0 | 68.55 Neigh | 0.0087435 | 0.0087435 | 0.0087435 | 0.0 | 21.66 Comm | 0.001399 | 0.001399 | 0.001399 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002524 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52822 -330.17008 -330.17008 288.33354 -23.355188 48.79307 839.56274 -330.17008 0 52842 -330.17684 -330.17684 93.159186 164.74669 122.38757 -7.6566971 -330.17684 0 Loop time of 0.0524261 on 1 procs for 20 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.170075458 -330.176837537 -330.176837537 Force two-norm initial, final = 1.07875 0.265352 Force max component initial, final = 1.04146 0.204488 Final line search alpha, max atom move = 8.76816e-08 1.79299e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033264 | 0.033264 | 0.033264 | 0.0 | 63.45 Neigh | 0.013575 | 0.013575 | 0.013575 | 0.0 | 25.89 Comm | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.00368 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 26 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 : 52842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52842 -330.082 -330.082 337.62784 68.848462 147.8723 796.16275 -330.082 0 52900 -330.09352 -330.09352 -63.443473 -110.59781 23.82819 -103.5608 -330.09352 0 52911 -330.09371 -330.09371 7.2303408 2.2448504 -20.221258 39.66743 -330.09371 0 Loop time of 0.111767 on 1 procs for 69 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.081997086 -330.093706343 -330.093706343 Force two-norm initial, final = 1.04202 0.0764635 Force max component initial, final = 0.987856 0.0492162 Final line search alpha, max atom move = 1.55018e-06 7.62939e-08 Iterations, force evaluations = 69 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069412 | 0.069412 | 0.069412 | 0.0 | 62.10 Neigh | 0.030705 | 0.030705 | 0.030705 | 0.0 | 27.47 Comm | 0.0043328 | 0.0043328 | 0.0043328 | 0.0 | 3.88 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.08 Other | | 0.007213 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 69 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 : 52911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52911 -330.00568 -330.00568 258.93957 -75.230548 17.82349 834.22576 -330.00568 0 52996 -330.0162 -330.0162 21.248175 28.159107 7.6258972 27.959521 -330.0162 0 Loop time of 0.125962 on 1 procs for 85 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.005677147 -330.016195855 -330.016195855 Force two-norm initial, final = 1.08241 0.0543518 Force max component initial, final = 1.03546 0.0349716 Final line search alpha, max atom move = 3.38752e-06 1.18467e-07 Iterations, force evaluations = 85 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084653 | 0.084653 | 0.084653 | 0.0 | 67.21 Neigh | 0.028311 | 0.028311 | 0.028311 | 0.0 | 22.48 Comm | 0.004528 | 0.004528 | 0.004528 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.07 Other | | 0.008382 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52996 -329.9426 -329.9426 272.15941 -0.23237933 51.557482 765.15314 -329.9426 0 53000 -329.94316 -329.94316 -205.46467 -409.47642 -435.8044 228.8868 -329.94316 0 53005 -329.94622 -329.94622 38.584461 38.981111 35.528565 41.243706 -329.94622 0 Loop time of 0.034687 on 1 procs for 9 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.942604722 -329.946219346 -329.946219346 Force two-norm initial, final = 0.981682 0.119404 Force max component initial, final = 0.950045 0.0511986 Final line search alpha, max atom move = 6.2038e-07 3.17625e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024226 | 0.024226 | 0.024226 | 0.0 | 69.84 Neigh | 0.0066712 | 0.0066712 | 0.0066712 | 0.0 | 19.23 Comm | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 3.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002591 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 14 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 : 53005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53005 -329.88438 -329.88438 271.97707 29.245145 77.049978 709.63607 -329.88438 0 53086 -329.89411 -329.89411 17.765201 26.059815 12.841273 14.394515 -329.89411 0 Loop time of 0.126384 on 1 procs for 81 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.884380459 -329.89411255 -329.89411255 Force two-norm initial, final = 0.917732 0.0472368 Force max component initial, final = 0.881385 0.0323812 Final line search alpha, max atom move = 4.08454e-06 1.32262e-07 Iterations, force evaluations = 81 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075386 | 0.075386 | 0.075386 | 0.0 | 59.65 Neigh | 0.038046 | 0.038046 | 0.038046 | 0.0 | 30.10 Comm | 0.0048773 | 0.0048773 | 0.0048773 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.07 Other | | 0.007983 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 87 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 : 53086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53086 -329.85023 -329.85023 202.28803 15.795459 46.444714 544.62392 -329.85023 0 53100 -329.85201 -329.85201 21.284115 2.5910838 46.220759 15.040502 -329.85201 0 53102 -329.85201 -329.85201 3.8989023 -11.480042 23.727596 -0.55084692 -329.85201 0 Loop time of 0.0869138 on 1 procs for 16 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.850227651 -329.852010071 -329.852010071 Force two-norm initial, final = 0.696383 0.0494602 Force max component initial, final = 0.676687 0.0294906 Final line search alpha, max atom move = 2.58706e-06 7.62939e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038924 | 0.038924 | 0.038924 | 0.0 | 44.78 Neigh | 0.021122 | 0.021122 | 0.021122 | 0.0 | 24.30 Comm | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 1.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.02526 | | | 29.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 20 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 : 53102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53102 -329.81915 -329.81915 142.98472 -34.128605 47.326555 415.7562 -329.81915 0 53122 -329.82148 -329.82148 43.414047 59.742386 8.7287843 61.770971 -329.82148 0 Loop time of 0.123384 on 1 procs for 20 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.81915138 -329.821480324 -329.821480324 Force two-norm initial, final = 0.544118 0.112918 Force max component initial, final = 0.5167 0.0767628 Final line search alpha, max atom move = 4.96946e-07 3.8147e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083989 | 0.083989 | 0.083989 | 0.0 | 68.07 Neigh | 0.023688 | 0.023688 | 0.023688 | 0.0 | 19.20 Comm | 0.0019538 | 0.0019538 | 0.0019538 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.03 Other | | 0.01371 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 27 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 : 53122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53122 -329.79957 -329.79957 137.01606 34.504049 22.516514 354.02761 -329.79957 0 53168 -329.80271 -329.80271 17.000338 17.327422 45.954435 -12.280844 -329.80271 0 Loop time of 0.0803611 on 1 procs for 46 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.799565935 -329.802714794 -329.802714794 Force two-norm initial, final = 0.45454 0.0686772 Force max component initial, final = 0.440055 0.0571338 Final line search alpha, max atom move = 1.36614e-06 7.80525e-08 Iterations, force evaluations = 46 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051734 | 0.051734 | 0.051734 | 0.0 | 64.38 Neigh | 0.020697 | 0.020697 | 0.020697 | 0.0 | 25.76 Comm | 0.0027215 | 0.0027215 | 0.0027215 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.08 Other | | 0.005147 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 40 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 : 53168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53168 -329.79055 -329.79055 69.376051 -1.1436642 52.292018 156.9798 -329.79055 0 53171 -329.79055 -329.79055 45.062394 -18.071194 30.561813 122.69656 -329.79055 0 Loop time of 0.028533 on 1 procs for 3 steps with 116 atoms 112.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.790546608 -329.790549066 -329.790549066 Force two-norm initial, final = 0.215684 0.171512 Force max component initial, final = 0.195158 0.152538 Final line search alpha, max atom move = 2.50082e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02192 | 0.02192 | 0.02192 | 0.0 | 76.82 Neigh | 0.0032949 | 0.0032949 | 0.0032949 | 0.0 | 11.55 Comm | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.002386 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53171 -329.7859 -329.7859 65.189261 -23.781071 31.28658 188.06228 -329.7859 0 53200 -329.7864 -329.7864 18.900166 44.72899 5.7789506 6.1925558 -329.7864 0 Loop time of 0.055593 on 1 procs for 29 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.785901364 -329.786401726 -329.786401726 Force two-norm initial, final = 0.253051 0.062556 Force max component initial, final = 0.233805 0.0556178 Final line search alpha, max atom move = 0.0224748 0.00125 Iterations, force evaluations = 29 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044278 | 0.044278 | 0.044278 | 0.0 | 79.65 Neigh | 0.005259 | 0.005259 | 0.005259 | 0.0 | 9.46 Comm | 0.001704 | 0.001704 | 0.001704 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.10 Other | | 0.004294 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53200 -329.78906 -329.78906 7.8171341 53.52217 1.5100693 -31.580837 -329.78906 0 53214 -329.78921 -329.78921 36.081937 36.919821 13.587055 57.738935 -329.78921 0 Loop time of 0.0269949 on 1 procs for 14 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.789056743 -329.789207218 -329.789207218 Force two-norm initial, final = 0.0844973 0.0918807 Force max component initial, final = 0.066546 0.0717913 Final line search alpha, max atom move = 8.11861e-07 5.82846e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020621 | 0.020621 | 0.020621 | 0.0 | 76.39 Neigh | 0.0036423 | 0.0036423 | 0.0036423 | 0.0 | 13.49 Comm | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001844 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53214 -329.79897 -329.79897 -5.48081 59.335476 4.2572082 -80.035114 -329.79897 0 53227 -329.79924 -329.79924 50.001143 49.736058 36.014549 64.252822 -329.79924 0 Loop time of 0.0318999 on 1 procs for 13 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.798965403 -329.799238124 -329.799238124 Force two-norm initial, final = 0.137743 0.111876 Force max component initial, final = 0.0995071 0.0798862 Final line search alpha, max atom move = 7.4111e-07 5.92045e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024598 | 0.024598 | 0.024598 | 0.0 | 77.11 Neigh | 0.0038974 | 0.0038974 | 0.0038974 | 0.0 | 12.22 Comm | 0.001056 | 0.001056 | 0.001056 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.11 Other | | 0.002313 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53227 -329.8166 -329.8166 -24.668515 80.270112 20.437797 -174.71345 -329.8166 0 53241 -329.81703 -329.81703 16.491847 4.2206749 21.45206 23.802807 -329.81703 0 Loop time of 0.0372961 on 1 procs for 14 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.816599593 -329.817031571 -329.817031571 Force two-norm initial, final = 0.250168 0.0496579 Force max component initial, final = 0.217203 0.0295943 Final line search alpha, max atom move = 2.51238e-06 7.43519e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027009 | 0.027009 | 0.027009 | 0.0 | 72.42 Neigh | 0.0061982 | 0.0061982 | 0.0061982 | 0.0 | 16.62 Comm | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.002772 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53241 -329.84232 -329.84232 -95.205517 32.74098 -2.3147818 -316.04275 -329.84232 0 53258 -329.84354 -329.84354 25.926721 -25.154126 31.8843 71.049991 -329.84354 0 Loop time of 0.039206 on 1 procs for 17 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.842322666 -329.843536183 -329.843536183 Force two-norm initial, final = 0.413146 0.108166 Force max component initial, final = 0.392876 0.0883324 Final line search alpha, max atom move = 8.63715e-07 7.62939e-08 Iterations, force evaluations = 17 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029019 | 0.029019 | 0.029019 | 0.0 | 74.02 Neigh | 0.0060484 | 0.0060484 | 0.0060484 | 0.0 | 15.43 Comm | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.002797 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 53258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53258 -329.87811 -329.87811 -129.14697 -10.946213 -1.9500803 -374.54463 -329.87811 0 53272 -329.87996 -329.87996 40.513695 45.472191 34.209861 41.859033 -329.87996 0 Loop time of 0.0322931 on 1 procs for 14 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.878111555 -329.879964428 -329.879964428 Force two-norm initial, final = 0.482954 0.104545 Force max component initial, final = 0.465514 0.056502 Final line search alpha, max atom move = 9.32554e-07 5.26912e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022364 | 0.022364 | 0.022364 | 0.0 | 69.25 Neigh | 0.0067112 | 0.0067112 | 0.0067112 | 0.0 | 20.78 Comm | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002048 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 53272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53272 -329.92471 -329.92471 -157.48639 40.51923 -9.0798821 -503.89851 -329.92471 0 53300 -329.92868 -329.92868 -52.956864 -11.709532 46.493411 -193.65447 -329.92868 0 53321 -329.92955 -329.92955 -22.502913 -34.877478 -41.418028 8.7867681 -329.92955 0 Loop time of 0.0848451 on 1 procs for 49 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.92471305 -329.929552313 -329.929552313 Force two-norm initial, final = 0.646989 0.0726858 Force max component initial, final = 0.626132 0.0514506 Final line search alpha, max atom move = 1.86797e-06 9.6108e-08 Iterations, force evaluations = 49 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04883 | 0.04883 | 0.04883 | 0.0 | 57.55 Neigh | 0.0279 | 0.0279 | 0.0279 | 0.0 | 32.88 Comm | 0.0034292 | 0.0034292 | 0.0034292 | 0.0 | 4.04 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.07 Other | | 0.004613 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 70 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 : 53321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53321 -329.98623 -329.98623 -252.43467 -39.953118 -90.328711 -627.02218 -329.98623 0 53337 -329.99013 -329.99013 21.849606 6.7164755 35.228635 23.603709 -329.99013 0 Loop time of 0.0313439 on 1 procs for 16 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.986227224 -329.990128424 -329.990128424 Force two-norm initial, final = 0.816435 0.0801261 Force max component initial, final = 0.778931 0.0437486 Final line search alpha, max atom move = 1.05828e-06 4.62985e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023164 | 0.023164 | 0.023164 | 0.0 | 73.90 Neigh | 0.0051367 | 0.0051367 | 0.0051367 | 0.0 | 16.39 Comm | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.001976 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53337 -330.05554 -330.05554 -214.58371 26.814595 -13.310623 -657.25511 -330.05554 0 53399 -330.06538 -330.06538 6.8786481 18.522587 -12.603757 14.717114 -330.06538 0 Loop time of 0.128518 on 1 procs for 62 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.055540978 -330.06538238 -330.06538238 Force two-norm initial, final = 0.853035 0.0454954 Force max component initial, final = 0.816186 0.0229895 Final line search alpha, max atom move = 3.31865e-06 7.62939e-08 Iterations, force evaluations = 62 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082825 | 0.082825 | 0.082825 | 0.0 | 64.45 Neigh | 0.033735 | 0.033735 | 0.033735 | 0.0 | 26.25 Comm | 0.0045037 | 0.0045037 | 0.0045037 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.06 Other | | 0.007374 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 75 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 : 53399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53399 -330.14019 -330.14019 -229.62313 73.341132 -53.488575 -708.72195 -330.14019 0 53400 -330.14046 -330.14046 216.17721 352.75227 280.08422 15.695138 -330.14046 0 53410 -330.14408 -330.14408 56.349318 100.89102 52.357535 15.799395 -330.14408 0 Loop time of 0.0518379 on 1 procs for 11 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.140189492 -330.144084851 -330.144084851 Force two-norm initial, final = 0.917265 0.171427 Force max component initial, final = 0.879777 0.125174 Final line search alpha, max atom move = 3.04753e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044723 | 0.044723 | 0.044723 | 0.0 | 86.27 Neigh | 0.0035374 | 0.0035374 | 0.0035374 | 0.0 | 6.82 Comm | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 1.96 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.07 Other | | 0.002514 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 53410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53410 -330.21644 -330.21644 -172.81023 139.89357 22.15884 -680.48308 -330.21644 0 53433 -330.22778 -330.22778 69.240337 27.668324 64.329002 115.72369 -330.22778 0 Loop time of 0.120193 on 1 procs for 23 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.216442981 -330.227777352 -330.227777352 Force two-norm initial, final = 0.913104 0.182477 Force max component initial, final = 0.844433 0.143653 Final line search alpha, max atom move = 1.95017e-07 2.80148e-08 Iterations, force evaluations = 23 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046036 | 0.046036 | 0.046036 | 0.0 | 38.30 Neigh | 0.06042 | 0.06042 | 0.06042 | 0.0 | 50.27 Comm | 0.010348 | 0.010348 | 0.010348 | 0.0 | 8.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.03 Other | | 0.003352 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 30 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 : 53433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53433 -330.29956 -330.29956 -167.92475 19.426036 52.19866 -575.39893 -330.29956 0 53500 -330.3156 -330.3156 184.71946 139.96758 207.78091 206.40989 -330.3156 0 53538 -330.31712 -330.31712 10.667767 18.446892 3.3366519 10.219758 -330.31712 0 Loop time of 0.170544 on 1 procs for 105 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.299560676 -330.317115759 -330.317115759 Force two-norm initial, final = 0.766643 0.0315261 Force max component initial, final = 0.713778 0.0228708 Final line search alpha, max atom move = 5.95826e-06 1.3627e-07 Iterations, force evaluations = 105 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10595 | 0.10595 | 0.10595 | 0.0 | 62.13 Neigh | 0.041777 | 0.041777 | 0.041777 | 0.0 | 24.50 Comm | 0.0061374 | 0.0061374 | 0.0061374 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.08 Other | | 0.01652 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 53538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53538 -330.38701 -330.38701 -238.17551 -62.386413 17.642293 -669.78242 -330.38701 0 53590 -330.39351 -330.39351 32.871425 35.094694 22.396871 41.122711 -330.39351 0 Loop time of 0.083751 on 1 procs for 52 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.387008679 -330.393514907 -330.393514907 Force two-norm initial, final = 0.866207 0.0790602 Force max component initial, final = 0.830607 0.05101 Final line search alpha, max atom move = 1.8855e-06 9.61793e-08 Iterations, force evaluations = 52 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053097 | 0.053097 | 0.053097 | 0.0 | 63.40 Neigh | 0.021821 | 0.021821 | 0.021821 | 0.0 | 26.06 Comm | 0.0031898 | 0.0031898 | 0.0031898 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.07 Other | | 0.00558 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53590 -330.45253 -330.45253 -205.53393 -122.80453 64.699719 -558.49698 -330.45253 0 53600 -330.45546 -330.45546 -243.09867 -140.01505 -301.0934 -288.18758 -330.45546 0 53617 -330.45619 -330.45619 13.943623 32.795791 8.6934454 0.341632 -330.45619 0 Loop time of 0.0532341 on 1 procs for 27 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.452526017 -330.456190803 -330.456190803 Force two-norm initial, final = 0.744499 0.0620243 Force max component initial, final = 0.692372 0.0406455 Final line search alpha, max atom move = 1.6365e-06 6.65163e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03538 | 0.03538 | 0.03538 | 0.0 | 66.46 Neigh | 0.012201 | 0.012201 | 0.012201 | 0.0 | 22.92 Comm | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 3.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.07 Other | | 0.003691 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53617 -330.49842 -330.49842 -184.79029 -180.94481 85.776817 -459.20286 -330.49842 0 53650 -330.50081 -330.50081 14.166133 5.8726987 21.559618 15.066082 -330.50081 0 Loop time of 0.126675 on 1 procs for 33 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.498419937 -330.500810828 -330.500810828 Force two-norm initial, final = 0.635223 0.0526266 Force max component initial, final = 0.569132 0.0267093 Final line search alpha, max atom move = 2.61224e-06 6.9771e-08 Iterations, force evaluations = 33 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090287 | 0.090287 | 0.090287 | 0.0 | 71.27 Neigh | 0.030946 | 0.030946 | 0.030946 | 0.0 | 24.43 Comm | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.04 Other | | 0.003493 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 53650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53650 -330.52187 -330.52187 -114.14947 -224.5351 136.63124 -254.54456 -330.52187 0 53661 -330.52265 -330.52265 19.214846 10.707164 34.888126 12.049249 -330.52265 0 Loop time of 0.0504029 on 1 procs for 11 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.521869791 -330.522646753 -330.522646753 Force two-norm initial, final = 0.465152 0.0679197 Force max component initial, final = 0.315413 0.0432142 Final line search alpha, max atom move = 2.1497e-06 9.28975e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044689 | 0.044689 | 0.044689 | 0.0 | 88.66 Neigh | 0.0028815 | 0.0028815 | 0.0028815 | 0.0 | 5.72 Comm | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.05 Other | | 0.001987 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 53661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53661 -330.52239 -330.52239 -21.652579 -199.17295 184.75651 -50.541292 -330.52239 0 53663 -330.52249 -330.52249 66.72276 53.890902 70.493656 75.783721 -330.52249 0 Loop time of 0.0315938 on 1 procs for 2 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.522391002 -330.52248595 -330.52248595 Force two-norm initial, final = 0.34638 0.153779 Force max component initial, final = 0.246766 0.0938908 Final line search alpha, max atom move = 2.8967e-07 2.71973e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013568 | 0.013568 | 0.013568 | 0.0 | 42.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.05 Other | | 0.01757 | | | 55.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 53663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53663 -330.50433 -330.50433 113.82912 -108.14196 243.09771 206.53161 -330.50433 0 53675 -330.50466 -330.50466 33.050869 28.403391 56.811017 13.938198 -330.50466 0 Loop time of 0.0704849 on 1 procs for 12 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.504328523 -330.504660725 -330.504660725 Force two-norm initial, final = 0.422136 0.0882169 Force max component initial, final = 0.301161 0.0703721 Final line search alpha, max atom move = 8.66773e-07 6.09967e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055112 | 0.055112 | 0.055112 | 0.0 | 78.19 Neigh | 0.011514 | 0.011514 | 0.011514 | 0.0 | 16.34 Comm | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.05 Other | | 0.002442 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53675 -330.47406 -330.47406 153.92354 -80.454786 240.2827 301.9427 -330.47406 0 53695 -330.47477 -330.47477 2.4415992 -62.782995 20.928889 49.178903 -330.47477 0 Loop time of 0.081193 on 1 procs for 20 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.474063829 -330.474771802 -330.474771802 Force two-norm initial, final = 0.496699 0.106197 Force max component initial, final = 0.37409 0.0778087 Final line search alpha, max atom move = 9.80533e-07 7.62939e-08 Iterations, force evaluations = 20 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056374 | 0.056374 | 0.056374 | 0.0 | 69.43 Neigh | 0.019021 | 0.019021 | 0.019021 | 0.0 | 23.43 Comm | 0.002037 | 0.002037 | 0.002037 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.05 Other | | 0.003718 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53695 -330.50579 -330.50579 -143.17264 -108.28778 -43.071325 -278.1588 -330.50579 0 53700 -330.50599 -330.50599 385.03568 416.75845 246.00547 492.34314 -330.50599 0 53715 -330.50687 -330.50687 65.358614 17.187955 112.0155 66.872388 -330.50687 0 Loop time of 0.038739 on 1 procs for 20 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.505793665 -330.506870806 -330.506870806 Force two-norm initial, final = 0.386306 0.166776 Force max component initial, final = 0.344675 0.138772 Final line search alpha, max atom move = 2.15444e-07 2.98976e-08 Iterations, force evaluations = 20 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027663 | 0.027663 | 0.027663 | 0.0 | 71.41 Neigh | 0.0072379 | 0.0072379 | 0.0072379 | 0.0 | 18.68 Comm | 0.001313 | 0.001313 | 0.001313 | 0.0 | 3.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.002479 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 18 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 : 53715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53715 -330.47337 -330.47337 239.51645 -46.754854 319.30187 446.00232 -330.47337 0 53727 -330.47463 -330.47463 106.10531 9.3805836 235.88161 73.053736 -330.47463 0 Loop time of 0.032856 on 1 procs for 12 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.473374115 -330.474631935 -330.474631935 Force two-norm initial, final = 0.695814 0.307316 Force max component initial, final = 0.552538 0.292269 Final line search alpha, max atom move = 1.3052e-07 3.8147e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023079 | 0.023079 | 0.023079 | 0.0 | 70.24 Neigh | 0.0063632 | 0.0063632 | 0.0063632 | 0.0 | 19.37 Comm | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.00227 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53727 -330.43872 -330.43872 298.98022 -41.041265 433.3987 504.58322 -330.43872 0 53759 -330.44081 -330.44081 9.0421391 -14.987932 46.146036 -4.0316866 -330.44081 0 Loop time of 0.0585229 on 1 procs for 32 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438724719 -330.440811153 -330.440811153 Force two-norm initial, final = 0.838768 0.0632303 Force max component initial, final = 0.625196 0.0571806 Final line search alpha, max atom move = 1.66452e-06 9.5178e-08 Iterations, force evaluations = 32 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038239 | 0.038239 | 0.038239 | 0.0 | 65.34 Neigh | 0.014179 | 0.014179 | 0.014179 | 0.0 | 24.23 Comm | 0.0021625 | 0.0021625 | 0.0021625 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.003889 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 34 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 : 53759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53759 -330.40751 -330.40751 190.19757 -64.888636 219.48446 415.99687 -330.40751 0 53773 -330.40888 -330.40888 44.96182 50.299652 15.6273 68.958507 -330.40888 0 Loop time of 0.036495 on 1 procs for 14 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.407514951 -330.408878212 -330.408878212 Force two-norm initial, final = 0.601717 0.113801 Force max component initial, final = 0.515587 0.0854587 Final line search alpha, max atom move = 5.99117e-07 5.11998e-08 Iterations, force evaluations = 14 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025287 | 0.025287 | 0.025287 | 0.0 | 69.29 Neigh | 0.0072324 | 0.0072324 | 0.0072324 | 0.0 | 19.82 Comm | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.002633 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 53773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53773 -330.38058 -330.38058 198.25454 -1.1676578 158.10483 437.82646 -330.38058 0 53800 -330.38283 -330.38283 -4.4782496 -10.216861 -20.190036 16.972148 -330.38283 0 53802 -330.38283 -330.38283 13.465892 16.378593 14.431457 9.5876268 -330.38283 0 Loop time of 0.0567691 on 1 procs for 29 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.380580798 -330.38283136 -330.38283136 Force two-norm initial, final = 0.592602 0.0382004 Force max component initial, final = 0.542726 0.0203083 Final line search alpha, max atom move = 5.60877e-06 1.13905e-07 Iterations, force evaluations = 29 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035261 | 0.035261 | 0.035261 | 0.0 | 62.11 Neigh | 0.015444 | 0.015444 | 0.015444 | 0.0 | 27.20 Comm | 0.0022032 | 0.0022032 | 0.0022032 | 0.0 | 3.88 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.06 Other | | 0.003806 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 32 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 : 53802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53802 -330.3635 -330.3635 127.50312 -20.836684 114.82495 288.52111 -330.3635 0 53817 -330.36389 -330.36389 51.646144 39.443539 51.379562 64.115331 -330.36389 0 Loop time of 0.0316949 on 1 procs for 15 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.363496671 -330.363889961 -330.363889961 Force two-norm initial, final = 0.391518 0.115001 Force max component initial, final = 0.35772 0.0794852 Final line search alpha, max atom move = 4.79926e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022587 | 0.022587 | 0.022587 | 0.0 | 71.26 Neigh | 0.0058939 | 0.0058939 | 0.0058939 | 0.0 | 18.60 Comm | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.002088 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 53817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53817 -330.35361 -330.35361 126.83677 21.627528 109.60538 249.27739 -330.35361 0 53838 -330.35428 -330.35428 22.274247 26.70878 1.078538 39.035422 -330.35428 0 Loop time of 0.0380299 on 1 procs for 21 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.353609303 -330.354277309 -330.354277309 Force two-norm initial, final = 0.343704 0.0657472 Force max component initial, final = 0.30909 0.0484008 Final line search alpha, max atom move = 1.38071e-06 6.68273e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026976 | 0.026976 | 0.026976 | 0.0 | 70.93 Neigh | 0.0071566 | 0.0071566 | 0.0071566 | 0.0 | 18.82 Comm | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.00253 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53838 -330.35421 -330.35421 56.911849 36.216044 14.387542 120.13196 -330.35421 0 53839 -330.35421 -330.35421 56.911849 36.216044 14.387542 120.13196 -330.35421 0 Loop time of 0.0159061 on 1 procs for 1 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.354205653 -330.354205653 -330.354205653 Force two-norm initial, final = 0.159625 0.159625 Force max component initial, final = 0.148974 0.148974 Final line search alpha, max atom move = 2.56065e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013384 | 0.013384 | 0.013384 | 0.0 | 84.14 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 4.49 Comm | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001332 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53839 -330.36381 -330.36381 52.009407 71.362841 -16.175107 100.84049 -330.36381 0 53840 -330.36381 -330.36381 52.009407 71.362841 -16.175107 100.84049 -330.36381 0 Loop time of 0.0141721 on 1 procs for 1 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.363806763 -330.363806763 -330.363806763 Force two-norm initial, final = 0.15897 0.15897 Force max component initial, final = 0.125051 0.125051 Final line search alpha, max atom move = 3.05052e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01186 | 0.01186 | 0.01186 | 0.0 | 83.69 Neigh | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 5.23 Comm | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.06 Other | | 0.001123 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53840 -330.38185 -330.38185 6.2816592 122.91822 -87.551048 -16.522194 -330.38185 0 53853 -330.38223 -330.38223 5.8899258 9.3154873 -5.0627016 13.416992 -330.38223 0 Loop time of 0.0285819 on 1 procs for 13 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.381845314 -330.382233256 -330.382233256 Force two-norm initial, final = 0.204275 0.0270392 Force max component initial, final = 0.152429 0.0166384 Final line search alpha, max atom move = 1.9199e-05 3.19441e-07 Iterations, force evaluations = 13 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021122 | 0.021122 | 0.021122 | 0.0 | 73.90 Neigh | 0.004436 | 0.004436 | 0.004436 | 0.0 | 15.52 Comm | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.001995 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 9 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 : 53853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53853 -330.40694 -330.40694 -79.722395 65.81367 -112.49585 -192.48501 -330.40694 0 53861 -330.40739 -330.40739 80.355672 78.326739 54.6363 108.10398 -330.40739 0 Loop time of 0.023761 on 1 procs for 8 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.406942895 -330.407390983 -330.407390983 Force two-norm initial, final = 0.301881 0.182906 Force max component initial, final = 0.238695 0.134061 Final line search alpha, max atom move = 2.84549e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017553 | 0.017553 | 0.017553 | 0.0 | 73.87 Neigh | 0.0037539 | 0.0037539 | 0.0037539 | 0.0 | 15.80 Comm | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001625 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 53861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53861 -330.43585 -330.43585 -38.821147 127.50868 -80.413512 -163.55861 -330.43585 0 53864 -330.43594 -330.43594 43.714627 39.145516 26.066993 65.931372 -330.43594 0 Loop time of 0.038307 on 1 procs for 3 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.435847196 -330.435935113 -330.435935113 Force two-norm initial, final = 0.307783 0.168049 Force max component initial, final = 0.202791 0.0817545 Final line search alpha, max atom move = 2.33302e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033452 | 0.033452 | 0.033452 | 0.0 | 87.33 Neigh | 0.0023615 | 0.0023615 | 0.0023615 | 0.0 | 6.16 Comm | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.06 Other | | 0.001703 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53864 -330.46442 -330.46442 -92.641459 76.525922 -123.17326 -231.27704 -330.46442 0 53872 -330.46821 -330.46821 -50.995412 -85.5888 -5.6679376 -61.729497 -330.46821 0 Loop time of 0.050323 on 1 procs for 8 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.464415208 -330.468213885 -330.468213885 Force two-norm initial, final = 0.416357 0.155728 Force max component initial, final = 0.28673 0.106084 Final line search alpha, max atom move = 3.80633e-07 4.0379e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040464 | 0.040464 | 0.040464 | 0.0 | 80.41 Neigh | 0.0033703 | 0.0033703 | 0.0033703 | 0.0 | 6.70 Comm | 0.0047519 | 0.0047519 | 0.0047519 | 0.0 | 9.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.05 Other | | 0.00171 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53872 -330.49662 -330.49662 -190.59749 -43.796471 -171.43357 -356.56244 -330.49662 0 53886 -330.49977 -330.49977 66.747412 43.891722 92.220632 64.129881 -330.49977 0 Loop time of 0.0768659 on 1 procs for 14 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.496618831 -330.499766732 -330.499766732 Force two-norm initial, final = 0.520223 0.163363 Force max component initial, final = 0.442027 0.114307 Final line search alpha, max atom move = 3.33723e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061944 | 0.061944 | 0.061944 | 0.0 | 80.59 Neigh | 0.01076 | 0.01076 | 0.01076 | 0.0 | 14.00 Comm | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.04 Other | | 0.002861 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53886 -330.52512 -330.52512 -49.185691 118.86405 -85.065065 -181.35606 -330.52512 0 53900 -330.52626 -330.52626 -56.75597 -31.290159 -75.291849 -63.685903 -330.52626 0 53903 -330.52627 -330.52627 3.7632644 11.894229 2.2655187 -2.8699541 -330.52627 0 Loop time of 0.0797801 on 1 procs for 17 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.525123861 -330.526271178 -330.526271178 Force two-norm initial, final = 0.296751 0.0397352 Force max component initial, final = 0.224767 0.0147381 Final line search alpha, max atom move = 5.17666e-06 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05226 | 0.05226 | 0.05226 | 0.0 | 65.51 Neigh | 0.023341 | 0.023341 | 0.023341 | 0.0 | 29.26 Comm | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 1.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Other | | 0.002833 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 53903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53903 -330.54158 -330.54158 -51.222136 144.04492 -164.74159 -132.96973 -330.54158 0 53906 -330.54164 -330.54164 65.632762 107.96433 27.764741 61.169218 -330.54164 0 Loop time of 0.0316119 on 1 procs for 3 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.541584087 -330.541635182 -330.541635182 Force two-norm initial, final = 0.323913 0.170206 Force max component initial, final = 0.204164 0.133763 Final line search alpha, max atom move = 2.85183e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02837 | 0.02837 | 0.02837 | 0.0 | 89.74 Neigh | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 3.53 Comm | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.001547 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53906 -330.54109 -330.54109 92.70285 300.20987 -113.59529 91.493976 -330.54109 0 53915 -330.54131 -330.54131 10.928086 13.867582 20.238995 -1.3223201 -330.54131 0 Loop time of 0.0595579 on 1 procs for 9 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.541088828 -330.541313177 -330.541313177 Force two-norm initial, final = 0.417182 0.0415611 Force max component initial, final = 0.372008 0.0250883 Final line search alpha, max atom move = 3.52826e-06 8.8518e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053572 | 0.053572 | 0.053572 | 0.0 | 89.95 Neigh | 0.0029359 | 0.0029359 | 0.0029359 | 0.0 | 4.93 Comm | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.04 Other | | 0.002163 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53915 -330.51988 -330.51988 123.47653 247.16818 -93.129113 216.39053 -330.51988 0 53924 -330.52036 -330.52036 10.762509 48.739781 -13.52458 -2.9276746 -330.52036 0 Loop time of 0.0649021 on 1 procs for 9 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.519879795 -330.520361054 -330.520361054 Force two-norm initial, final = 0.432825 0.0698795 Force max component initial, final = 0.306305 0.0603981 Final line search alpha, max atom move = 1.32218e-06 7.98571e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056538 | 0.056538 | 0.056538 | 0.0 | 87.11 Neigh | 0.005332 | 0.005332 | 0.005332 | 0.0 | 8.22 Comm | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.04 Other | | 0.002046 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53924 -330.47602 -330.47602 193.45379 272.18133 -94.431891 402.61194 -330.47602 0 53946 -330.47777 -330.47777 17.314607 33.278838 30.769382 -12.1044 -330.47777 0 Loop time of 0.102737 on 1 procs for 22 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.476024168 -330.477771882 -330.477771882 Force two-norm initial, final = 0.630913 0.0610623 Force max component initial, final = 0.498995 0.0412464 Final line search alpha, max atom move = 3.1606e-06 1.30363e-07 Iterations, force evaluations = 22 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058197 | 0.058197 | 0.058197 | 0.0 | 56.65 Neigh | 0.023046 | 0.023046 | 0.023046 | 0.0 | 22.43 Comm | 0.0017135 | 0.0017135 | 0.0017135 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.05 Other | | 0.01973 | | | 19.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53946 -330.41188 -330.41188 246.82873 201.48896 -21.190498 560.18773 -330.41188 0 53979 -330.41568 -330.41568 11.309972 6.4276134 -9.0803987 36.582702 -330.41568 0 Loop time of 0.11445 on 1 procs for 33 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.411879488 -330.415683793 -330.415683793 Force two-norm initial, final = 0.770193 0.0520616 Force max component initial, final = 0.694415 0.0453445 Final line search alpha, max atom move = 2.64517e-06 1.19944e-07 Iterations, force evaluations = 33 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088407 | 0.088407 | 0.088407 | 0.0 | 77.25 Neigh | 0.0071929 | 0.0071929 | 0.0071929 | 0.0 | 6.28 Comm | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.05 Other | | 0.01694 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53979 -330.33347 -330.33347 264.07682 92.916786 -35.096204 734.40989 -330.33347 0 54000 -330.33827 -330.33827 44.564539 23.350539 62.83369 47.509387 -330.33827 0 54014 -330.33881 -330.33881 47.970668 88.950247 41.836635 13.125124 -330.33881 0 Loop time of 0.135155 on 1 procs for 35 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.333471857 -330.338810853 -330.338810853 Force two-norm initial, final = 0.951905 0.124679 Force max component initial, final = 0.910595 0.110335 Final line search alpha, max atom move = 5.68702e-07 6.27475e-08 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084143 | 0.084143 | 0.084143 | 0.0 | 62.26 Neigh | 0.031689 | 0.031689 | 0.031689 | 0.0 | 23.45 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 10.91 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Other | | 0.004518 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 35 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 : 54014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54014 -330.24591 -330.24591 308.54287 92.334602 38.063683 795.23031 -330.24591 0 54035 -330.25189 -330.25189 13.264007 2.7296817 48.080083 -11.017744 -330.25189 0 Loop time of 0.0900509 on 1 procs for 21 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.245911206 -330.251892559 -330.251892559 Force two-norm initial, final = 1.03418 0.078689 Force max component initial, final = 0.986226 0.059652 Final line search alpha, max atom move = 1.50535e-06 8.97971e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074777 | 0.074777 | 0.074777 | 0.0 | 83.04 Neigh | 0.010331 | 0.010331 | 0.010331 | 0.0 | 11.47 Comm | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.04 Other | | 0.003213 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 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 : 54035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54035 -330.15384 -330.15384 272.04746 -61.304407 62.573746 814.87304 -330.15384 0 54054 -330.16158 -330.16158 11.844799 52.485149 -10.13071 -6.820041 -330.16158 0 Loop time of 0.054703 on 1 procs for 19 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.153842743 -330.161578904 -330.161578904 Force two-norm initial, final = 1.05632 0.0995477 Force max component initial, final = 1.01091 0.0651534 Final line search alpha, max atom move = 6.47169e-07 4.21653e-08 Iterations, force evaluations = 19 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04106 | 0.04106 | 0.04106 | 0.0 | 75.06 Neigh | 0.0091856 | 0.0091856 | 0.0091856 | 0.0 | 16.79 Comm | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.06 Other | | 0.002893 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54054 -330.06533 -330.06533 268.40558 -40.000776 20.046704 825.17083 -330.06533 0 54100 -330.07599 -330.07599 2.1563162 -74.019986 -44.386088 124.87502 -330.07599 0 54142 -330.07824 -330.07824 19.928377 33.446801 7.4297753 18.908555 -330.07824 0 Loop time of 0.144528 on 1 procs for 88 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.065326301 -330.078236768 -330.078236768 Force two-norm initial, final = 1.06126 0.0517803 Force max component initial, final = 1.02399 0.0415278 Final line search alpha, max atom move = 2.7997e-06 1.16266e-07 Iterations, force evaluations = 88 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095927 | 0.095927 | 0.095927 | 0.0 | 66.37 Neigh | 0.032824 | 0.032824 | 0.032824 | 0.0 | 22.71 Comm | 0.0053043 | 0.0053043 | 0.0053043 | 0.0 | 3.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.09 Other | | 0.01033 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54142 -329.99216 -329.99216 278.61278 -33.93889 48.112171 821.66505 -329.99216 0 54200 -329.99904 -329.99904 -1.9339108 -17.845782 11.304812 0.73923758 -329.99904 0 54202 -329.99905 -329.99905 15.679309 34.46635 1.6226628 10.948913 -329.99905 0 Loop time of 0.106947 on 1 procs for 60 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.992156695 -329.999045797 -329.999045797 Force two-norm initial, final = 1.0566 0.0544051 Force max component initial, final = 1.01995 0.042808 Final line search alpha, max atom move = 2.86342e-06 1.22577e-07 Iterations, force evaluations = 60 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070512 | 0.070512 | 0.070512 | 0.0 | 65.93 Neigh | 0.024723 | 0.024723 | 0.024723 | 0.0 | 23.12 Comm | 0.0038836 | 0.0038836 | 0.0038836 | 0.0 | 3.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.08 Other | | 0.007728 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 49 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 : 54202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54202 -329.9255 -329.9255 272.87477 10.385503 44.426252 763.81254 -329.9255 0 54268 -329.93273 -329.93273 30.058938 31.921902 34.274029 23.980884 -329.93273 0 Loop time of 0.160053 on 1 procs for 66 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.925500294 -329.932728292 -329.932728292 Force two-norm initial, final = 0.979717 0.0694026 Force max component initial, final = 0.948461 0.0425755 Final line search alpha, max atom move = 1.3794e-06 5.87288e-08 Iterations, force evaluations = 66 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092873 | 0.092873 | 0.092873 | 0.0 | 58.03 Neigh | 0.037343 | 0.037343 | 0.037343 | 0.0 | 23.33 Comm | 0.0049629 | 0.0049629 | 0.0049629 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.08 Other | | 0.02475 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 78 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 : 54268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54268 -329.87536 -329.87536 261.05639 31.115864 73.051946 679.00135 -329.87536 0 54285 -329.87837 -329.87837 33.941714 55.205162 39.566401 7.0535781 -329.87837 0 Loop time of 0.084532 on 1 procs for 17 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.875363854 -329.878368285 -329.878368285 Force two-norm initial, final = 0.872444 0.0958612 Force max component initial, final = 0.843439 0.0686043 Final line search alpha, max atom move = 1.21779e-06 8.35455e-08 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042143 | 0.042143 | 0.042143 | 0.0 | 49.85 Neigh | 0.025751 | 0.025751 | 0.025751 | 0.0 | 30.46 Comm | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.04 Other | | 0.01485 | | | 17.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 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 : 54285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54285 -329.83344 -329.83344 223.3309 44.279908 69.743624 555.96916 -329.83344 0 54300 -329.83722 -329.83722 305.35508 416.9518 194.554 304.55945 -329.83722 0 54306 -329.83761 -329.83761 12.580729 4.3030271 28.685864 4.7532954 -329.83761 0 Loop time of 0.089756 on 1 procs for 21 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.833439735 -329.837612374 -329.837612374 Force two-norm initial, final = 0.726721 0.0558424 Force max component initial, final = 0.690815 0.0356546 Final line search alpha, max atom move = 2.13981e-06 7.62939e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04565 | 0.04565 | 0.04565 | 0.0 | 50.86 Neigh | 0.038872 | 0.038872 | 0.038872 | 0.0 | 43.31 Comm | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 1.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.05 Other | | 0.003432 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 24 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 : 54306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54306 -329.80582 -329.80582 148.42452 -20.554988 48.051252 417.7773 -329.80582 0 54375 -329.81067 -329.81067 47.466323 30.45274 61.717508 50.22872 -329.81067 0 Loop time of 0.21872 on 1 procs for 69 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.805815543 -329.810668395 -329.810668395 Force two-norm initial, final = 0.544184 0.107819 Force max component initial, final = 0.519254 0.0767213 Final line search alpha, max atom move = 6.4487e-07 4.94752e-08 Iterations, force evaluations = 69 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16025 | 0.16025 | 0.16025 | 0.0 | 73.27 Neigh | 0.047374 | 0.047374 | 0.047374 | 0.0 | 21.66 Comm | 0.0037324 | 0.0037324 | 0.0037324 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Other | | 0.007271 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 53 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 : 54375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54375 -329.79042 -329.79042 132.40074 0.056651012 70.811331 326.33423 -329.79042 0 54389 -329.79099 -329.79099 5.920063 -3.0015734 -4.0103482 24.772111 -329.79099 0 Loop time of 0.0653021 on 1 procs for 14 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.790417785 -329.790993907 -329.790993907 Force two-norm initial, final = 0.422886 0.0436876 Force max component initial, final = 0.405668 0.0307928 Final line search alpha, max atom move = 7.57756e-06 2.33335e-07 Iterations, force evaluations = 14 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038058 | 0.038058 | 0.038058 | 0.0 | 58.28 Neigh | 0.023239 | 0.023239 | 0.023239 | 0.0 | 35.59 Comm | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.06 Other | | 0.002662 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54389 -329.77908 -329.77908 53.362013 -27.022129 -1.4793601 188.58753 -329.77908 0 54400 -329.77942 -329.77942 7.5135557 2.1823346 2.7218188 17.636514 -329.77942 0 Loop time of 0.031908 on 1 procs for 11 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.779083306 -329.77941942 -329.77941942 Force two-norm initial, final = 0.247533 0.0412824 Force max component initial, final = 0.234469 0.0219262 Final line search alpha, max atom move = 6.95916e-06 1.52588e-07 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02307 | 0.02307 | 0.02307 | 0.0 | 72.30 Neigh | 0.0054507 | 0.0054507 | 0.0054507 | 0.0 | 17.08 Comm | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002277 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 54400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54400 -329.77514 -329.77514 23.643766 -6.3541906 1.3269303 75.958559 -329.77514 0 54401 -329.77514 -329.77514 23.643766 -6.3541906 1.3269303 75.958559 -329.77514 0 Loop time of 0.0152981 on 1 procs for 1 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.775140939 -329.775140939 -329.775140939 Force two-norm initial, final = 0.102262 0.102262 Force max component initial, final = 0.0944452 0.0944452 Final line search alpha, max atom move = 8.07812e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012922 | 0.012922 | 0.012922 | 0.0 | 84.47 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 4.65 Comm | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.13 Other | | 0.001215 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54401 -329.77799 -329.77799 13.023932 4.8002613 -2.5136962 36.78523 -329.77799 0 54402 -329.77799 -329.77799 13.023932 4.8002613 -2.5136962 36.78523 -329.77799 0 Loop time of 0.0157042 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.777990368 -329.777990368 -329.777990368 Force two-norm initial, final = 0.0579079 0.0579079 Force max component initial, final = 0.045738 0.045738 Final line search alpha, max atom move = 3.33613e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012898 | 0.012898 | 0.012898 | 0.0 | 82.13 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 6.92 Comm | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.06 Other | | 0.001246 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 54402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54402 -329.78794 -329.78794 -25.625995 32.841542 -9.3968576 -100.32267 -329.78794 0 54405 -329.78795 -329.78795 22.969432 32.697291 20.838648 15.372358 -329.78795 0 Loop time of 0.0233121 on 1 procs for 3 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.787936086 -329.787953285 -329.787953285 Force two-norm initial, final = 0.140503 0.0708545 Force max component initial, final = 0.124739 0.0406515 Final line search alpha, max atom move = 1.87678e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019395 | 0.019395 | 0.019395 | 0.0 | 83.20 Neigh | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 4.71 Comm | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002071 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54405 -329.80499 -329.80499 -47.164653 69.053667 8.7768198 -219.32445 -329.80499 0 54425 -329.80581 -329.80581 18.263546 -13.280337 2.8609911 65.209984 -329.80581 0 Loop time of 0.0496371 on 1 procs for 20 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.804991305 -329.805811115 -329.805811115 Force two-norm initial, final = 0.306193 0.0870848 Force max component initial, final = 0.27269 0.0810863 Final line search alpha, max atom move = 9.27593e-07 7.5215e-08 Iterations, force evaluations = 20 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035827 | 0.035827 | 0.035827 | 0.0 | 72.18 Neigh | 0.0084755 | 0.0084755 | 0.0084755 | 0.0 | 17.08 Comm | 0.0017328 | 0.0017328 | 0.0017328 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.07 Other | | 0.003565 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54425 -329.83112 -329.83112 -92.549676 17.990487 -17.724476 -277.91504 -329.83112 0 54435 -329.83192 -329.83192 38.892295 58.854347 52.53026 5.2922773 -329.83192 0 Loop time of 0.0364289 on 1 procs for 10 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.831116232 -329.831923209 -329.831923209 Force two-norm initial, final = 0.364891 0.106567 Force max component initial, final = 0.345499 0.0731522 Final line search alpha, max atom move = 1.55046e-06 1.1342e-07 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024992 | 0.024992 | 0.024992 | 0.0 | 68.60 Neigh | 0.0074568 | 0.0074568 | 0.0074568 | 0.0 | 20.47 Comm | 0.001333 | 0.001333 | 0.001333 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002617 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 54435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54435 -329.8655 -329.8655 -115.13663 72.24468 22.466319 -440.12089 -329.8655 0 54461 -329.86874 -329.86874 6.455788 -17.455347 0.81065157 36.012059 -329.86874 0 Loop time of 0.072849 on 1 procs for 26 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.865503753 -329.868744163 -329.868744163 Force two-norm initial, final = 0.578303 0.0607912 Force max component initial, final = 0.547059 0.0447695 Final line search alpha, max atom move = 1.78499e-06 7.99132e-08 Iterations, force evaluations = 26 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054928 | 0.054928 | 0.054928 | 0.0 | 75.40 Neigh | 0.011631 | 0.011631 | 0.011631 | 0.0 | 15.97 Comm | 0.002073 | 0.002073 | 0.002073 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.06 Other | | 0.00417 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 26 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 : 54461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54461 -329.91328 -329.91328 -194.75579 -24.793067 -39.604682 -519.86962 -329.91328 0 54478 -329.91695 -329.91695 63.519658 88.332166 61.988759 40.238048 -329.91695 0 Loop time of 0.0901461 on 1 procs for 17 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.913280683 -329.916947525 -329.916947525 Force two-norm initial, final = 0.678007 0.146976 Force max component initial, final = 0.646048 0.10973 Final line search alpha, max atom move = 3.76265e-07 4.12877e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059091 | 0.059091 | 0.059091 | 0.0 | 65.55 Neigh | 0.013067 | 0.013067 | 0.013067 | 0.0 | 14.50 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 16.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.05 Other | | 0.003324 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 28 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 : 54478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54478 -329.97287 -329.97287 -170.26929 78.508693 14.806025 -604.12259 -329.97287 0 54500 -329.97761 -329.97761 79.715371 204.70885 113.13188 -78.694614 -329.97761 0 54539 -329.97919 -329.97919 12.095252 0.047701829 19.60599 16.632064 -329.97919 0 Loop time of 0.227687 on 1 procs for 61 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.972868612 -329.979193262 -329.979193262 Force two-norm initial, final = 0.784022 0.0371159 Force max component initial, final = 0.750477 0.0243482 Final line search alpha, max atom move = 6.81542e-06 1.65943e-07 Iterations, force evaluations = 61 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12881 | 0.12881 | 0.12881 | 0.0 | 56.58 Neigh | 0.0468 | 0.0468 | 0.0468 | 0.0 | 20.55 Comm | 0.03228 | 0.03228 | 0.03228 | 0.0 | 14.18 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Other | | 0.01968 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 54539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54539 -330.04686 -330.04686 -233.35023 21.636914 -28.715266 -692.97233 -330.04686 0 54578 -330.05275 -330.05275 14.403705 4.4186207 -21.442041 60.234534 -330.05275 0 Loop time of 0.150429 on 1 procs for 39 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.046856676 -330.052752506 -330.052752506 Force two-norm initial, final = 0.890604 0.0979858 Force max component initial, final = 0.86058 0.0748216 Final line search alpha, max atom move = 8.57669e-07 6.41721e-08 Iterations, force evaluations = 39 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097265 | 0.097265 | 0.097265 | 0.0 | 64.66 Neigh | 0.016675 | 0.016675 | 0.016675 | 0.0 | 11.09 Comm | 0.018827 | 0.018827 | 0.018827 | 0.0 | 12.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.04 Other | | 0.0176 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54578 -330.12723 -330.12723 -228.58474 54.093356 -64.689277 -675.15829 -330.12723 0 54600 -330.13413 -330.13413 -4.6970124 -24.257273 -2.6967245 12.86296 -330.13413 0 54627 -330.13621 -330.13621 38.399276 35.734586 -6.1862448 85.649487 -330.13621 0 Loop time of 0.177335 on 1 procs for 49 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.127228364 -330.136210533 -330.136210533 Force two-norm initial, final = 0.888393 0.11861 Force max component initial, final = 0.838154 0.106349 Final line search alpha, max atom move = 6.4545e-07 6.86429e-08 Iterations, force evaluations = 49 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13037 | 0.13037 | 0.13037 | 0.0 | 73.52 Neigh | 0.03642 | 0.03642 | 0.03642 | 0.0 | 20.54 Comm | 0.0034554 | 0.0034554 | 0.0034554 | 0.0 | 1.95 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.06 Other | | 0.006964 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54627 -330.21609 -330.21609 -212.28909 77.800762 -37.628457 -677.03957 -330.21609 0 54643 -330.22134 -330.22134 11.712731 41.130406 -48.53893 42.546717 -330.22134 0 Loop time of 0.075968 on 1 procs for 16 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.216090061 -330.221339981 -330.221339981 Force two-norm initial, final = 0.881757 0.112383 Force max component initial, final = 0.840157 0.0602124 Final line search alpha, max atom move = 5.21021e-07 3.1372e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052025 | 0.052025 | 0.052025 | 0.0 | 68.48 Neigh | 0.019721 | 0.019721 | 0.019721 | 0.0 | 25.96 Comm | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.05 Other | | 0.002834 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 54643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54643 -330.29838 -330.29838 -245.35692 28.983889 -64.44582 -700.60883 -330.29838 0 54654 -330.30262 -330.30262 59.114841 63.987706 73.053729 40.30309 -330.30262 0 Loop time of 0.058429 on 1 procs for 11 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.298380162 -330.302619663 -330.302619663 Force two-norm initial, final = 0.906753 0.168757 Force max component initial, final = 0.869141 0.0905973 Final line search alpha, max atom move = 4.21061e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03477 | 0.03477 | 0.03477 | 0.0 | 59.51 Neigh | 0.0042813 | 0.0042813 | 0.0042813 | 0.0 | 7.33 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 29.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.002245 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54654 -330.36918 -330.36918 -191.98551 -22.040773 75.008163 -628.92393 -330.36918 0 54700 -330.38711 -330.38711 50.572641 58.994686 37.704034 55.019202 -330.38711 0 Loop time of 0.180699 on 1 procs for 46 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.369175757 -330.38711495 -330.38711495 Force two-norm initial, final = 0.835739 0.127468 Force max component initial, final = 0.779945 0.0731177 Final line search alpha, max atom move = 6.99185e-07 5.11228e-08 Iterations, force evaluations = 46 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10597 | 0.10597 | 0.10597 | 0.0 | 58.65 Neigh | 0.048862 | 0.048862 | 0.048862 | 0.0 | 27.04 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 10.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Other | | 0.006419 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54700 -330.44969 -330.44969 -206.92689 -109.85918 74.311817 -585.23332 -330.44969 0 54766 -330.46012 -330.46012 21.272737 35.285429 9.9911841 18.541598 -330.46012 0 Loop time of 0.229279 on 1 procs for 66 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.449694002 -330.460116497 -330.460116497 Force two-norm initial, final = 0.778201 0.0549034 Force max component initial, final = 0.725495 0.0437264 Final line search alpha, max atom move = 3.48961e-06 1.52588e-07 Iterations, force evaluations = 66 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14888 | 0.14888 | 0.14888 | 0.0 | 64.93 Neigh | 0.068251 | 0.068251 | 0.068251 | 0.0 | 29.77 Comm | 0.0039968 | 0.0039968 | 0.0039968 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Other | | 0.008068 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54766 -330.50762 -330.50762 -203.48722 -198.15861 82.738741 -495.0418 -330.50762 0 54800 -330.51051 -330.51051 150.17548 195.03529 194.15433 61.336824 -330.51051 0 54854 -330.51237 -330.51237 61.35153 31.451522 88.502156 64.100913 -330.51237 0 Loop time of 0.292975 on 1 procs for 88 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.507622716 -330.512374233 -330.512374233 Force two-norm initial, final = 0.689377 0.142839 Force max component initial, final = 0.613514 0.109633 Final line search alpha, max atom move = 5.28e-07 5.7886e-08 Iterations, force evaluations = 88 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20154 | 0.20154 | 0.20154 | 0.0 | 68.79 Neigh | 0.034468 | 0.034468 | 0.034468 | 0.0 | 11.76 Comm | 0.046113 | 0.046113 | 0.046113 | 0.0 | 15.74 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Other | | 0.01071 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 76 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 : 54854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54854 -330.54071 -330.54071 -98.719697 -231.25634 206.40942 -271.31216 -330.54071 0 54865 -330.5414 -330.5414 53.571758 72.427165 37.026959 51.26115 -330.5414 0 Loop time of 0.0491102 on 1 procs for 11 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.540713949 -330.541398349 -330.541398349 Force two-norm initial, final = 0.519408 0.126212 Force max component initial, final = 0.336143 0.089745 Final line search alpha, max atom move = 6.11026e-07 5.48365e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041773 | 0.041773 | 0.041773 | 0.0 | 85.06 Neigh | 0.0040398 | 0.0040398 | 0.0040398 | 0.0 | 8.23 Comm | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.06 Other | | 0.002295 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 9 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 : 54865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54865 -330.54722 -330.54722 -10.823865 -163.24249 192.37909 -61.608189 -330.54722 0 54867 -330.54732 -330.54732 35.968806 33.504376 19.036283 55.36576 -330.54732 0 Loop time of 0.048635 on 1 procs for 2 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.547215557 -330.54731612 -330.54731612 Force two-norm initial, final = 0.32899 0.107887 Force max component initial, final = 0.238311 0.0685877 Final line search alpha, max atom move = 6.57259e-07 4.50799e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04508 | 0.04508 | 0.04508 | 0.0 | 92.69 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 2.18 Comm | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.07 Other | | 0.001843 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 54867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54867 -330.53427 -330.53427 71.817009 -140.14017 203.84588 151.74532 -330.53427 0 54871 -330.53434 -330.53434 15.034765 23.249143 17.762636 4.0925172 -330.53434 0 Loop time of 0.052166 on 1 procs for 4 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.534269328 -330.53434251 -330.53434251 Force two-norm initial, final = 0.361857 0.0551202 Force max component initial, final = 0.252504 0.0288083 Final line search alpha, max atom move = 3.5614e-06 1.02598e-07 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031012 | 0.031012 | 0.031012 | 0.0 | 59.45 Neigh | 0.0026026 | 0.0026026 | 0.0026026 | 0.0 | 4.99 Comm | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.01775 | | | 34.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54871 -330.50757 -330.50757 137.59928 -86.249615 223.63333 275.41413 -330.50757 0 54874 -330.50758 -330.50758 19.15901 -146.59003 89.566853 114.5002 -330.50758 0 Loop time of 0.05493 on 1 procs for 3 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.507571172 -330.507581811 -330.507581811 Force two-norm initial, final = 0.458724 0.266903 Force max component initial, final = 0.341174 0.181619 Final line search alpha, max atom move = 1.05019e-07 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033022 | 0.033022 | 0.033022 | 0.0 | 60.12 Neigh | 0.018845 | 0.018845 | 0.018845 | 0.0 | 34.31 Comm | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.002148 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54874 -330.53495 -330.53495 -110.67676 -185.12131 22.492969 -169.40194 -330.53495 0 54876 -330.53498 -330.53498 45.197847 -7.7841242 133.11689 10.260779 -330.53498 0 Loop time of 0.031096 on 1 procs for 2 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.534946124 -330.534983324 -330.534983324 Force two-norm initial, final = 0.315164 0.171338 Force max component initial, final = 0.229349 0.164893 Final line search alpha, max atom move = 2.22518e-07 3.66918e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028785 | 0.028785 | 0.028785 | 0.0 | 92.57 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 2.27 Comm | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.05 Other | | 0.001159 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54876 -330.50414 -330.50414 227.68845 -64.729605 364.27503 383.51992 -330.50414 0 54890 -330.50471 -330.50471 15.59363 2.4922709 10.408396 33.880225 -330.50471 0 Loop time of 0.081758 on 1 procs for 14 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.504139284 -330.504706906 -330.504706906 Force two-norm initial, final = 0.667296 0.0459636 Force max component initial, final = 0.475075 0.0419681 Final line search alpha, max atom move = 3.13015e-06 1.31366e-07 Iterations, force evaluations = 14 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07204 | 0.07204 | 0.07204 | 0.0 | 88.11 Neigh | 0.005434 | 0.005434 | 0.005434 | 0.0 | 6.65 Comm | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.05 Other | | 0.003012 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 54890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54890 -330.46992 -330.46992 217.89875 -46.021557 233.5182 466.1996 -330.46992 0 54900 -330.47119 -330.47119 60.331855 16.245803 60.359783 104.38998 -330.47119 0 54917 -330.47165 -330.47165 13.25055 12.935061 13.585881 13.230707 -330.47165 0 Loop time of 0.0937099 on 1 procs for 27 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.469921698 -330.471652116 -330.471652116 Force two-norm initial, final = 0.663899 0.0351045 Force max component initial, final = 0.577614 0.0168349 Final line search alpha, max atom move = 5.47317e-06 9.21403e-08 Iterations, force evaluations = 27 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064305 | 0.064305 | 0.064305 | 0.0 | 68.62 Neigh | 0.024223 | 0.024223 | 0.024223 | 0.0 | 25.85 Comm | 0.001822 | 0.001822 | 0.001822 | 0.0 | 1.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.04 Other | | 0.003298 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 54917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54917 -330.4387 -330.4387 201.97491 -39.872046 208.21359 437.58319 -330.4387 0 54943 -330.44051 -330.44051 27.335048 73.321532 43.79323 -35.109617 -330.44051 0 Loop time of 0.0970631 on 1 procs for 26 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438696637 -330.440511053 -330.440511053 Force two-norm initial, final = 0.614804 0.118514 Force max component initial, final = 0.542272 0.0908994 Final line search alpha, max atom move = 8.32901e-07 7.57102e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065831 | 0.065831 | 0.065831 | 0.0 | 67.82 Neigh | 0.025292 | 0.025292 | 0.025292 | 0.0 | 26.06 Comm | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.07 Other | | 0.004033 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 54943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54943 -330.41322 -330.41322 183.96516 20.815251 198.79213 332.2881 -330.41322 0 54958 -330.4141 -330.4141 50.189088 -0.5179617 104.47332 46.611905 -330.4141 0 Loop time of 0.082757 on 1 procs for 15 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.413216241 -330.414101748 -330.414101748 Force two-norm initial, final = 0.491639 0.150336 Force max component initial, final = 0.411862 0.129513 Final line search alpha, max atom move = 2.94543e-07 3.8147e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054344 | 0.054344 | 0.054344 | 0.0 | 65.67 Neigh | 0.008708 | 0.008708 | 0.008708 | 0.0 | 10.52 Comm | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Other | | 0.01827 | | | 22.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 18 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 : 54958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54958 -330.39406 -330.39406 169.31551 -44.65567 216.30974 336.29247 -330.39406 0 54990 -330.39593 -330.39593 60.828816 88.819521 34.786322 58.880605 -330.39593 0 Loop time of 0.136995 on 1 procs for 32 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.394061376 -330.395930269 -330.395930269 Force two-norm initial, final = 0.512032 0.140591 Force max component initial, final = 0.416883 0.110138 Final line search alpha, max atom move = 5.15861e-07 5.68161e-08 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094351 | 0.094351 | 0.094351 | 0.0 | 68.87 Neigh | 0.035788 | 0.035788 | 0.035788 | 0.0 | 26.12 Comm | 0.0023594 | 0.0023594 | 0.0023594 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Other | | 0.004443 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 54990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54990 -330.38584 -330.38584 138.48515 69.720863 97.231429 248.50315 -330.38584 0 55000 -330.38615 -330.38615 178.36746 114.11416 209.64069 211.34753 -330.38615 0 55010 -330.38636 -330.38636 24.114137 48.266466 -0.16771157 24.243656 -330.38636 0 Loop time of 0.0921729 on 1 procs for 20 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.385841391 -330.386356506 -330.386356506 Force two-norm initial, final = 0.345627 0.0765682 Force max component initial, final = 0.308093 0.0598493 Final line search alpha, max atom move = 1.27477e-06 7.62939e-08 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047133 | 0.047133 | 0.047133 | 0.0 | 51.14 Neigh | 0.011575 | 0.011575 | 0.011575 | 0.0 | 12.56 Comm | 0.017303 | 0.017303 | 0.017303 | 0.0 | 18.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.05 Other | | 0.01609 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3624 ave 3624 max 3624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55010 -330.38632 -330.38632 61.615326 58.830636 12.889159 113.12618 -330.38632 0 55011 -330.38632 -330.38632 61.615326 58.830636 12.889159 113.12618 -330.38632 0 Loop time of 0.047574 on 1 procs for 1 steps with 116 atoms 33.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.386322826 -330.386322826 -330.386322826 Force two-norm initial, final = 0.163554 0.163554 Force max component initial, final = 0.14027 0.14027 Final line search alpha, max atom move = 2.71954e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031943 | 0.031943 | 0.031943 | 0.0 | 67.14 Neigh | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 2.21 Comm | 0.012847 | 0.012847 | 0.012847 | 0.0 | 27.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Other | | 0.001711 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55011 -330.39596 -330.39596 58.728286 97.21195 -22.474356 101.44727 -330.39596 0 55012 -330.39596 -330.39596 58.728286 97.21195 -22.474356 101.44727 -330.39596 0 Loop time of 0.0313189 on 1 procs for 1 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.395961695 -330.395961695 -330.395961695 Force two-norm initial, final = 0.18413 0.18413 Force max component initial, final = 0.125789 0.125789 Final line search alpha, max atom move = 3.03262e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027992 | 0.027992 | 0.027992 | 0.0 | 89.38 Neigh | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 3.41 Comm | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.08 Other | | 0.001642 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55012 -330.41396 -330.41396 14.073226 153.23775 -103.361 -7.6570783 -330.41396 0 55022 -330.41444 -330.41444 6.7791097 15.378 -5.8168935 10.776223 -330.41444 0 Loop time of 0.0601568 on 1 procs for 10 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.41396339 -330.414444857 -330.414444857 Force two-norm initial, final = 0.248502 0.0351321 Force max component initial, final = 0.190006 0.019065 Final line search alpha, max atom move = 8.00355e-06 1.52588e-07 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037738 | 0.037738 | 0.037738 | 0.0 | 62.73 Neigh | 0.019362 | 0.019362 | 0.019362 | 0.0 | 32.19 Comm | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.05 Other | | 0.002062 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55022 -330.43894 -330.43894 -79.994775 75.745769 -127.98848 -187.74161 -330.43894 0 55033 -330.43941 -330.43941 40.884574 26.841024 36.791148 59.02155 -330.43941 0 Loop time of 0.0595481 on 1 procs for 11 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438940253 -330.439412087 -330.439412087 Force two-norm initial, final = 0.308529 0.0971052 Force max component initial, final = 0.232788 0.0731861 Final line search alpha, max atom move = 9.14483e-07 6.69274e-08 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051888 | 0.051888 | 0.051888 | 0.0 | 87.14 Neigh | 0.0041485 | 0.0041485 | 0.0041485 | 0.0 | 6.97 Comm | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.06 Other | | 0.002387 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 55033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55033 -330.4674 -330.4674 -81.960697 77.768305 -118.21291 -205.43748 -330.4674 0 55044 -330.46841 -330.46841 4.2567865 -25.657541 21.624017 16.803884 -330.46841 0 Loop time of 0.0826621 on 1 procs for 11 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.467399157 -330.468406308 -330.468406308 Force two-norm initial, final = 0.330539 0.0620932 Force max component initial, final = 0.254698 0.0318016 Final line search alpha, max atom move = 3.20325e-06 1.01869e-07 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050342 | 0.050342 | 0.050342 | 0.0 | 60.90 Neigh | 0.029158 | 0.029158 | 0.029158 | 0.0 | 35.27 Comm | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.04 Other | | 0.0021 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55044 -330.49738 -330.49738 -142.26047 13.710485 -158.88372 -281.60818 -330.49738 0 55056 -330.49855 -330.49855 64.813842 -15.672565 92.913337 117.20076 -330.49855 0 Loop time of 0.0633578 on 1 procs for 12 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.497381005 -330.498547404 -330.498547404 Force two-norm initial, final = 0.416906 0.193236 Force max component initial, final = 0.349101 0.145297 Final line search alpha, max atom move = 1.97741e-07 2.87312e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054524 | 0.054524 | 0.054524 | 0.0 | 86.06 Neigh | 0.005034 | 0.005034 | 0.005034 | 0.0 | 7.95 Comm | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.05 Other | | 0.002593 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 55056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55056 -330.52559 -330.52559 -82.017007 24.704562 -101.30583 -169.44976 -330.52559 0 55064 -330.5265 -330.5265 -39.987272 -49.289123 -92.470927 21.798234 -330.5265 0 Loop time of 0.0628331 on 1 procs for 8 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.525587835 -330.526497063 -330.526497063 Force two-norm initial, final = 0.266208 0.142156 Force max component initial, final = 0.210018 0.114602 Final line search alpha, max atom move = 6.29885e-07 7.21864e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035671 | 0.035671 | 0.035671 | 0.0 | 56.77 Neigh | 0.0037961 | 0.0037961 | 0.0037961 | 0.0 | 6.04 Comm | 0.021036 | 0.021036 | 0.021036 | 0.0 | 33.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.04 Other | | 0.002304 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 7 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 : 55064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55064 -330.54743 -330.54743 -152.4389 21.501083 -283.30059 -195.51718 -330.54743 0 55083 -330.54885 -330.54885 48.329141 91.871691 51.817811 1.2979214 -330.54885 0 Loop time of 0.086971 on 1 procs for 19 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.547431393 -330.548848956 -330.548848956 Force two-norm initial, final = 0.439049 0.141087 Force max component initial, final = 0.35111 0.113829 Final line search alpha, max atom move = 4.99808e-07 5.68926e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060521 | 0.060521 | 0.060521 | 0.0 | 69.59 Neigh | 0.021587 | 0.021587 | 0.021587 | 0.0 | 24.82 Comm | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.05 Other | | 0.003376 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 55083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55083 -330.55939 -330.55939 6.5296926 237.34636 -126.99628 -90.761 -330.55939 0 55093 -330.55975 -330.55975 20.695753 23.613 18.86501 19.609249 -330.55975 0 Loop time of 0.0829241 on 1 procs for 10 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.559385986 -330.559747889 -330.559747889 Force two-norm initial, final = 0.353909 0.0587334 Force max component initial, final = 0.294099 0.02925 Final line search alpha, max atom move = 1.80084e-06 5.26745e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058315 | 0.058315 | 0.058315 | 0.0 | 70.32 Neigh | 0.0045035 | 0.0045035 | 0.0045035 | 0.0 | 5.43 Comm | 0.017276 | 0.017276 | 0.017276 | 0.0 | 20.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.05 Other | | 0.002792 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 55093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55093 -330.5534 -330.5534 72.7558 241.23251 -125.13862 102.17351 -330.5534 0 55097 -330.55343 -330.55343 50.590988 93.824009 5.5441785 52.404775 -330.55343 0 Loop time of 0.037766 on 1 procs for 4 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.553398543 -330.55342779 -330.55342779 Force two-norm initial, final = 0.360415 0.135097 Force max component initial, final = 0.29891 0.116238 Final line search alpha, max atom move = 6.56362e-07 7.62939e-08 Iterations, force evaluations = 4 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034667 | 0.034667 | 0.034667 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.00237 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55097 -330.52541 -330.52541 193.52494 353.73571 -103.65582 330.49492 -330.52541 0 55100 -330.5255 -330.5255 54.736353 58.874715 60.247911 45.086432 -330.5255 0 55120 -330.52626 -330.52626 10.496141 -2.4548585 12.312047 21.631234 -330.52626 0 Loop time of 0.0990951 on 1 procs for 23 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.52540603 -330.526255031 -330.526255031 Force two-norm initial, final = 0.622391 0.0338757 Force max component initial, final = 0.438322 0.0268039 Final line search alpha, max atom move = 7.19868e-06 1.92953e-07 Iterations, force evaluations = 23 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071093 | 0.071093 | 0.071093 | 0.0 | 71.74 Neigh | 0.010579 | 0.010579 | 0.010579 | 0.0 | 10.68 Comm | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 1.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.04 Other | | 0.01575 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 55120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55120 -330.47534 -330.47534 221.70801 239.0423 -62.087542 488.16927 -330.47534 0 55129 -330.47712 -330.47712 40.330679 43.7034 62.294085 14.994551 -330.47712 0 Loop time of 0.0590501 on 1 procs for 9 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.475337541 -330.47711685 -330.47711685 Force two-norm initial, final = 0.6987 0.110942 Force max component initial, final = 0.60501 0.0772374 Final line search alpha, max atom move = 8.44726e-07 6.52445e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038163 | 0.038163 | 0.038163 | 0.0 | 64.63 Neigh | 0.0049238 | 0.0049238 | 0.0049238 | 0.0 | 8.34 Comm | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.01493 | | | 25.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55129 -330.40459 -330.40459 293.96082 219.5554 15.924879 646.40218 -330.40459 0 55153 -330.41006 -330.41006 30.866751 19.360426 9.8265063 63.413319 -330.41006 0 Loop time of 0.109194 on 1 procs for 24 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.404585864 -330.410059332 -330.410059332 Force two-norm initial, final = 0.878988 0.088867 Force max component initial, final = 0.801259 0.0785984 Final line search alpha, max atom move = 8.14718e-07 6.40355e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075458 | 0.075458 | 0.075458 | 0.0 | 69.10 Neigh | 0.028729 | 0.028729 | 0.028729 | 0.0 | 26.31 Comm | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.03 Other | | 0.003155 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 55153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55153 -330.3222 -330.3222 303.73481 106.95528 -9.50852 813.75765 -330.3222 0 55200 -330.32943 -330.32943 2.9657349 -69.755615 5.8315423 72.821278 -330.32943 0 55203 -330.32946 -330.32946 17.998275 49.688632 -17.718755 22.024949 -330.32946 0 Loop time of 0.188024 on 1 procs for 50 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.322203966 -330.329457203 -330.329457203 Force two-norm initial, final = 1.05714 0.0754521 Force max component initial, final = 1.00897 0.0616378 Final line search alpha, max atom move = 1.65467e-06 1.0199e-07 Iterations, force evaluations = 50 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15163 | 0.15163 | 0.15163 | 0.0 | 80.64 Neigh | 0.026263 | 0.026263 | 0.026263 | 0.0 | 13.97 Comm | 0.0036461 | 0.0036461 | 0.0036461 | 0.0 | 1.94 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.04 Other | | 0.006386 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 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 : 55203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55203 -330.23284 -330.23284 293.56286 51.941465 -14.437467 843.18459 -330.23284 0 55268 -330.24156 -330.24156 101.47955 86.337616 148.72496 69.376063 -330.24156 0 Loop time of 0.220664 on 1 procs for 65 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.232840762 -330.241559234 -330.241559234 Force two-norm initial, final = 1.08973 0.243496 Force max component initial, final = 1.04575 0.184514 Final line search alpha, max atom move = 2.06743e-07 3.8147e-08 Iterations, force evaluations = 65 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12155 | 0.12155 | 0.12155 | 0.0 | 55.08 Neigh | 0.06398 | 0.06398 | 0.06398 | 0.0 | 28.99 Comm | 0.0037453 | 0.0037453 | 0.0037453 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Other | | 0.03129 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55268 -330.14577 -330.14577 367.824 27.993663 172.32575 903.15258 -330.14577 0 55300 -330.15102 -330.15102 15.347548 8.8540333 -7.2382552 44.426864 -330.15102 0 55306 -330.1513 -330.1513 25.814829 41.074092 -8.3426162 44.713012 -330.1513 0 Loop time of 0.13302 on 1 procs for 38 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.145770621 -330.151299582 -330.151299582 Force two-norm initial, final = 1.17023 0.0838006 Force max component initial, final = 1.12037 0.0554561 Final line search alpha, max atom move = 1.18031e-06 6.54557e-08 Iterations, force evaluations = 38 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075571 | 0.075571 | 0.075571 | 0.0 | 56.81 Neigh | 0.040142 | 0.040142 | 0.040142 | 0.0 | 30.18 Comm | 0.0126 | 0.0126 | 0.0126 | 0.0 | 9.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.04 Other | | 0.004637 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 50 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 : 55306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55306 -330.05493 -330.05493 291.7075 -47.444723 25.564599 897.00262 -330.05493 0 55400 -330.06587 -330.06587 -72.296222 33.51337 -146.85289 -103.54915 -330.06587 0 55411 -330.06598 -330.06598 2.8922953 -6.3036063 4.5826034 10.397889 -330.06598 0 Loop time of 0.331944 on 1 procs for 105 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.05492655 -330.065980758 -330.065980758 Force two-norm initial, final = 1.15816 0.0295751 Force max component initial, final = 1.11315 0.0129009 Final line search alpha, max atom move = 7.62939e-06 9.84263e-08 Iterations, force evaluations = 105 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22076 | 0.22076 | 0.22076 | 0.0 | 66.50 Neigh | 0.093609 | 0.093609 | 0.093609 | 0.0 | 28.20 Comm | 0.0059793 | 0.0059793 | 0.0059793 | 0.0 | 1.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Other | | 0.01145 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55411 -329.98132 -329.98132 267.33394 -66.011912 45.811851 822.20188 -329.98132 0 55436 -329.98664 -329.98664 18.087112 8.9473337 1.3296403 43.984361 -329.98664 0 Loop time of 0.121469 on 1 procs for 25 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.981317871 -329.986640224 -329.986640224 Force two-norm initial, final = 1.06068 0.0716779 Force max component initial, final = 1.02069 0.0545915 Final line search alpha, max atom move = 1.3864e-06 7.56858e-08 Iterations, force evaluations = 25 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055626 | 0.055626 | 0.055626 | 0.0 | 45.79 Neigh | 0.043239 | 0.043239 | 0.043239 | 0.0 | 35.60 Comm | 0.0022497 | 0.0022497 | 0.0022497 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Other | | 0.0203 | | | 16.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3679 ave 3679 max 3679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 34 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 : 55436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55436 -329.91379 -329.91379 278.99375 -10.542465 41.901175 805.62255 -329.91379 0 55471 -329.91957 -329.91957 36.978537 18.000952 22.467899 70.466761 -329.91957 0 Loop time of 0.124594 on 1 procs for 35 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.913786977 -329.919566273 -329.919566273 Force two-norm initial, final = 1.02778 0.101103 Force max component initial, final = 1.00045 0.087493 Final line search alpha, max atom move = 1.15743e-06 1.01267e-07 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06918 | 0.06918 | 0.06918 | 0.0 | 55.52 Neigh | 0.048973 | 0.048973 | 0.048973 | 0.0 | 39.31 Comm | 0.002394 | 0.002394 | 0.002394 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Other | | 0.003995 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 40 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 : 55471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55471 -329.86147 -329.86147 272.54845 17.649085 58.56869 741.42757 -329.86147 0 55500 -329.86682 -329.86682 -35.590275 106.52804 -58.433952 -154.86491 -329.86682 0 55505 -329.8669 -329.8669 16.866287 10.517846 17.740267 22.340747 -329.8669 0 Loop time of 0.119863 on 1 procs for 34 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.861465171 -329.866897273 -329.866897273 Force two-norm initial, final = 0.947345 0.0485244 Force max component initial, final = 0.92103 0.027749 Final line search alpha, max atom move = 4.78447e-06 1.32764e-07 Iterations, force evaluations = 34 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06892 | 0.06892 | 0.06892 | 0.0 | 57.50 Neigh | 0.028666 | 0.028666 | 0.028666 | 0.0 | 23.92 Comm | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 1.72 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Other | | 0.02014 | | | 16.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 28 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 : 55505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55505 -329.82403 -329.82403 202.91936 0.71538284 44.433225 563.60948 -329.82403 0 55532 -329.827 -329.827 17.756224 12.397131 3.268903 37.602638 -329.827 0 Loop time of 0.119203 on 1 procs for 27 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.824029182 -329.827001001 -329.827001001 Force two-norm initial, final = 0.721683 0.0669998 Force max component initial, final = 0.700379 0.0467224 Final line search alpha, max atom move = 1.63292e-06 7.62939e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098843 | 0.098843 | 0.098843 | 0.0 | 82.92 Neigh | 0.014372 | 0.014372 | 0.014372 | 0.0 | 12.06 Comm | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.04 Other | | 0.003855 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 34 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 : 55532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55532 -329.79611 -329.79611 150.30457 -14.736381 18.991584 446.65849 -329.79611 0 55600 -329.80133 -329.80133 4.555788 26.447407 -15.651361 2.8713179 -329.80133 0 55607 -329.80141 -329.80141 8.4232035 -2.0800581 0.90240478 26.447264 -329.80141 0 Loop time of 0.283046 on 1 procs for 75 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.796108531 -329.80140658 -329.80140658 Force two-norm initial, final = 0.57599 0.0402392 Force max component initial, final = 0.555183 0.032872 Final line search alpha, max atom move = 3.71406e-06 1.22088e-07 Iterations, force evaluations = 75 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14872 | 0.14872 | 0.14872 | 0.0 | 52.54 Neigh | 0.10786 | 0.10786 | 0.10786 | 0.0 | 38.11 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 6.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.04 Other | | 0.009008 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 75 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 : 55607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55607 -329.78181 -329.78181 88.043344 -37.242281 6.3805256 294.99179 -329.78181 0 55616 -329.78232 -329.78232 9.3835124 8.5082231 5.529838 14.112476 -329.78232 0 Loop time of 0.063169 on 1 procs for 9 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.78180821 -329.782317347 -329.782317347 Force two-norm initial, final = 0.380008 0.0442268 Force max component initial, final = 0.36674 0.0175432 Final line search alpha, max atom move = 4.94723e-06 8.67902e-08 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05487 | 0.05487 | 0.05487 | 0.0 | 86.86 Neigh | 0.0049009 | 0.0049009 | 0.0049009 | 0.0 | 7.76 Comm | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.06 Other | | 0.002336 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55616 -329.77093 -329.77093 51.002252 -20.524828 4.8265714 168.70501 -329.77093 0 55617 -329.77093 -329.77093 51.002252 -20.524828 4.8265714 168.70501 -329.77093 0 Loop time of 0.033788 on 1 procs for 1 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.770933333 -329.770933333 -329.770933333 Force two-norm initial, final = 0.219557 0.219557 Force max component initial, final = 0.20976 0.20976 Final line search alpha, max atom move = 1.8186e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030674 | 0.030674 | 0.030674 | 0.0 | 90.78 Neigh | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 3.33 Comm | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.05 Other | | 0.001415 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 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 : 55617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55617 -329.76681 -329.76681 65.092485 -30.772479 2.1408281 223.90911 -329.76681 0 55651 -329.76812 -329.76812 21.795187 44.775096 7.8291686 12.781298 -329.76812 0 Loop time of 0.141553 on 1 procs for 34 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.766809156 -329.768122951 -329.768122951 Force two-norm initial, final = 0.290225 0.0629078 Force max component initial, final = 0.278399 0.0556799 Final line search alpha, max atom move = 2.74045e-06 1.52588e-07 Iterations, force evaluations = 34 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095332 | 0.095332 | 0.095332 | 0.0 | 67.35 Neigh | 0.039024 | 0.039024 | 0.039024 | 0.0 | 27.57 Comm | 0.0026045 | 0.0026045 | 0.0026045 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.04 Other | | 0.004536 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 40 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 : 55651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55651 -329.77099 -329.77099 12.22692 58.071537 4.6617543 -26.052531 -329.77099 0 55655 -329.771 -329.771 18.522126 26.087337 25.590017 3.8890244 -329.771 0 Loop time of 0.0467651 on 1 procs for 4 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.770988482 -329.770996138 -329.770996138 Force two-norm initial, final = 0.0835596 0.0523692 Force max component initial, final = 0.0722088 0.0324365 Final line search alpha, max atom move = 2.31848e-06 7.52034e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033885 | 0.033885 | 0.033885 | 0.0 | 72.46 Neigh | 0.010533 | 0.010533 | 0.010533 | 0.0 | 22.52 Comm | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.04 Other | | 0.001615 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55655 -329.78059 -329.78059 -15.175922 59.351912 21.260303 -126.13998 -329.78059 0 55657 -329.78061 -329.78061 31.36377 36.580541 27.368963 30.141805 -329.78061 0 Loop time of 0.0430231 on 1 procs for 2 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.780590998 -329.780610078 -329.780610078 Force two-norm initial, final = 0.183862 0.0871424 Force max component initial, final = 0.156847 0.0454807 Final line search alpha, max atom move = 1.29245e-06 5.87815e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03987 | 0.03987 | 0.03987 | 0.0 | 92.67 Neigh | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 2.08 Comm | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Other | | 0.001652 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 55657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55657 -329.79695 -329.79695 -32.818952 78.019751 18.737113 -195.21372 -329.79695 0 55691 -329.79821 -329.79821 9.86729 3.5910006 20.850432 5.160438 -329.79821 0 Loop time of 0.129043 on 1 procs for 34 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.79695369 -329.798210503 -329.798210503 Force two-norm initial, final = 0.287799 0.0402912 Force max component initial, final = 0.242725 0.0259233 Final line search alpha, max atom move = 5.88613e-06 1.52588e-07 Iterations, force evaluations = 34 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076831 | 0.076831 | 0.076831 | 0.0 | 59.54 Neigh | 0.02949 | 0.02949 | 0.02949 | 0.0 | 22.85 Comm | 0.0022111 | 0.0022111 | 0.0022111 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.05 Other | | 0.02044 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 55691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55691 -329.82286 -329.82286 -98.148862 37.172928 3.7502164 -335.36973 -329.82286 0 55698 -329.82374 -329.82374 78.683547 56.746573 63.397811 115.90626 -329.82374 0 Loop time of 0.0499971 on 1 procs for 7 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.822861563 -329.823735228 -329.823735228 Force two-norm initial, final = 0.435956 0.183748 Force max component initial, final = 0.416952 0.144119 Final line search alpha, max atom move = 3.2979e-07 4.75289e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040646 | 0.040646 | 0.040646 | 0.0 | 81.30 Neigh | 0.0070522 | 0.0070522 | 0.0070522 | 0.0 | 14.11 Comm | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Other | | 0.001458 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 55698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55698 -329.8566 -329.8566 -74.781511 69.242151 36.348637 -329.93532 -329.8566 0 55700 -329.85672 -329.85672 -69.057125 -97.960618 -97.70747 -11.503286 -329.85672 0 55733 -329.86004 -329.86004 49.129138 83.019391 14.55867 49.809352 -329.86004 0 Loop time of 0.0592041 on 1 procs for 35 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.856604891 -329.860035072 -329.860035072 Force two-norm initial, final = 0.453733 0.125958 Force max component initial, final = 0.410108 0.10317 Final line search alpha, max atom move = 7.39501e-07 7.62939e-08 Iterations, force evaluations = 35 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043216 | 0.043216 | 0.043216 | 0.0 | 73.00 Neigh | 0.0097167 | 0.0097167 | 0.0097167 | 0.0 | 16.41 Comm | 0.0020111 | 0.0020111 | 0.0020111 | 0.0 | 3.40 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.0042 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 55733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55733 -329.90486 -329.90486 -155.72284 73.471592 -23.029182 -517.61092 -329.90486 0 55748 -329.9076 -329.9076 7.188857 -5.0013226 -27.717834 54.285727 -329.9076 0 Loop time of 0.0416179 on 1 procs for 15 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.904856484 -329.907602437 -329.907602437 Force two-norm initial, final = 0.677778 0.0898615 Force max component initial, final = 0.643244 0.0674756 Final line search alpha, max atom move = 8.7666e-07 5.91531e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028013 | 0.028013 | 0.028013 | 0.0 | 67.31 Neigh | 0.0092921 | 0.0092921 | 0.0092921 | 0.0 | 22.33 Comm | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002788 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 22 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 : 55748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55748 -329.96277 -329.96277 -228.36954 -18.670717 -71.879988 -594.55792 -329.96277 0 55781 -329.96929 -329.96929 30.62473 54.199877 9.104385 28.569928 -329.96929 0 Loop time of 0.056303 on 1 procs for 33 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.962770988 -329.969285328 -329.969285328 Force two-norm initial, final = 0.772737 0.097137 Force max component initial, final = 0.738676 0.0673067 Final line search alpha, max atom move = 1.13353e-06 7.62939e-08 Iterations, force evaluations = 33 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038321 | 0.038321 | 0.038321 | 0.0 | 68.06 Neigh | 0.012411 | 0.012411 | 0.012411 | 0.0 | 22.04 Comm | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.08 Other | | 0.003602 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55781 -330.03632 -330.03632 -217.78728 71.762177 -37.897827 -687.2262 -330.03632 0 55800 -330.04122 -330.04122 22.050459 204.81023 -117.813 -20.845855 -330.04122 0 55857 -330.04468 -330.04468 13.497855 1.0555416 1.7793172 37.658706 -330.04468 0 Loop time of 0.113912 on 1 procs for 76 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.036322731 -330.044678151 -330.044678151 Force two-norm initial, final = 0.88724 0.0779074 Force max component initial, final = 0.853471 0.0467783 Final line search alpha, max atom move = 1.80911e-06 8.46269e-08 Iterations, force evaluations = 76 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076527 | 0.076527 | 0.076527 | 0.0 | 67.18 Neigh | 0.025296 | 0.025296 | 0.025296 | 0.0 | 22.21 Comm | 0.0040982 | 0.0040982 | 0.0040982 | 0.0 | 3.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.07 Other | | 0.007888 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55857 -330.12145 -330.12145 -238.5403 51.00838 -41.860566 -724.7687 -330.12145 0 55900 -330.12758 -330.12758 -8.207925 -17.596287 -8.1624254 1.1349371 -330.12758 0 55904 -330.12782 -330.12782 -66.073828 -16.887177 -126.08152 -55.252788 -330.12782 0 Loop time of 0.071806 on 1 procs for 47 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.121453458 -330.127815642 -330.127815642 Force two-norm initial, final = 0.931399 0.175848 Force max component initial, final = 0.89976 0.156467 Final line search alpha, max atom move = 2.93353e-07 4.59e-08 Iterations, force evaluations = 47 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049539 | 0.049539 | 0.049539 | 0.0 | 68.99 Neigh | 0.014947 | 0.014947 | 0.014947 | 0.0 | 20.82 Comm | 0.0025713 | 0.0025713 | 0.0025713 | 0.0 | 3.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.11 Other | | 0.004655 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 55904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55904 -330.20775 -330.20775 -324.40327 20.005319 -161.70054 -831.51458 -330.20775 0 55920 -330.21364 -330.21364 66.827628 109.95193 61.369889 29.161069 -330.21364 0 Loop time of 0.0646231 on 1 procs for 16 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.207753003 -330.213639102 -330.213639102 Force two-norm initial, final = 1.07961 0.174225 Force max component initial, final = 1.03199 0.136361 Final line search alpha, max atom move = 3.19098e-07 4.35126e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044356 | 0.044356 | 0.044356 | 0.0 | 68.64 Neigh | 0.016198 | 0.016198 | 0.016198 | 0.0 | 25.06 Comm | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.06 Other | | 0.00281 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55920 -330.29122 -330.29122 -198.96125 93.376946 39.679094 -729.93978 -330.29122 0 55972 -330.30419 -330.30419 34.493363 43.326518 28.272689 31.880883 -330.30419 0 Loop time of 0.150643 on 1 procs for 52 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.291215842 -330.304194564 -330.304194564 Force two-norm initial, final = 0.949842 0.0879584 Force max component initial, final = 0.905498 0.0537103 Final line search alpha, max atom move = 8.65686e-07 4.64963e-08 Iterations, force evaluations = 52 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10881 | 0.10881 | 0.10881 | 0.0 | 72.23 Neigh | 0.022541 | 0.022541 | 0.022541 | 0.0 | 14.96 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 9.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.04 Other | | 0.004894 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 55972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55972 -330.37907 -330.37907 -244.22004 -49.961734 29.580313 -712.27871 -330.37907 0 56000 -330.3861 -330.3861 -30.161146 -126.69249 69.037953 -32.828904 -330.3861 0 56006 -330.3865 -330.3865 9.7721047 2.5535499 18.381679 8.3810851 -330.3865 0 Loop time of 0.119963 on 1 procs for 34 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.379071355 -330.386501014 -330.386501014 Force two-norm initial, final = 0.92045 0.0573568 Force max component initial, final = 0.883285 0.0227857 Final line search alpha, max atom move = 3.34832e-06 7.62939e-08 Iterations, force evaluations = 34 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073686 | 0.073686 | 0.073686 | 0.0 | 61.42 Neigh | 0.040403 | 0.040403 | 0.040403 | 0.0 | 33.68 Comm | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 1.71 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.04 Other | | 0.003764 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56006 -330.45116 -330.45116 -262.70894 -175.03616 46.444976 -659.53562 -330.45116 0 56082 -330.463 -330.463 16.532252 14.455669 22.947881 12.193204 -330.463 0 Loop time of 0.133937 on 1 procs for 76 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.451158958 -330.462997437 -330.462997437 Force two-norm initial, final = 0.874754 0.0431952 Force max component initial, final = 0.817621 0.028434 Final line search alpha, max atom move = 5.36638e-06 1.52588e-07 Iterations, force evaluations = 76 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095888 | 0.095888 | 0.095888 | 0.0 | 71.59 Neigh | 0.027383 | 0.027383 | 0.027383 | 0.0 | 20.44 Comm | 0.0038073 | 0.0038073 | 0.0038073 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.06 Other | | 0.006772 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56082 -330.51431 -330.51431 -230.07049 -235.28114 88.373786 -543.30413 -330.51431 0 56100 -330.51722 -330.51722 140.83899 42.799491 240.4263 139.29117 -330.51722 0 56130 -330.51865 -330.51865 49.290885 116.57075 2.4794853 28.822419 -330.51865 0 Loop time of 0.079345 on 1 procs for 48 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.514307163 -330.518648154 -330.518648154 Force two-norm initial, final = 0.765852 0.152009 Force max component initial, final = 0.673297 0.144443 Final line search alpha, max atom move = 5.28193e-07 7.62939e-08 Iterations, force evaluations = 48 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05594 | 0.05594 | 0.05594 | 0.0 | 70.50 Neigh | 0.014658 | 0.014658 | 0.014658 | 0.0 | 18.47 Comm | 0.0028024 | 0.0028024 | 0.0028024 | 0.0 | 3.53 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.005854 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56130 -330.55075 -330.55075 -133.5031 -164.5662 111.10912 -347.05223 -330.55075 0 56141 -330.55194 -330.55194 60.937093 58.981789 31.28963 92.53986 -330.55194 0 Loop time of 0.028882 on 1 procs for 11 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.550747465 -330.551938543 -330.551938543 Force two-norm initial, final = 0.513557 0.149057 Force max component initial, final = 0.429958 0.114662 Final line search alpha, max atom move = 4.11171e-07 4.71456e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020224 | 0.020224 | 0.020224 | 0.0 | 70.02 Neigh | 0.0056615 | 0.0056615 | 0.0056615 | 0.0 | 19.60 Comm | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.001965 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 56141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56141 -330.56229 -330.56229 -22.562838 -192.54643 183.95587 -59.097953 -330.56229 0 56143 -330.56238 -330.56238 71.450805 60.537899 70.271231 83.543285 -330.56238 0 Loop time of 0.013664 on 1 procs for 2 steps with 116 atoms 117.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.56229301 -330.562383598 -330.562383598 Force two-norm initial, final = 0.346801 0.173084 Force max component initial, final = 0.238496 0.103479 Final line search alpha, max atom move = 2.66918e-07 2.76204e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012204 | 0.012204 | 0.012204 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.14 Other | | 0.001092 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56143 -330.55397 -330.55397 98.745965 -114.664 260.25045 150.65144 -330.55397 0 56165 -330.55522 -330.55522 35.784798 25.649034 32.889812 48.815547 -330.55522 0 Loop time of 0.0366442 on 1 procs for 22 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.553966602 -330.555217276 -330.555217276 Force two-norm initial, final = 0.403093 0.0966083 Force max component initial, final = 0.322327 0.0604594 Final line search alpha, max atom move = 9.56245e-07 5.78141e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027157 | 0.027157 | 0.027157 | 0.0 | 74.11 Neigh | 0.0056591 | 0.0056591 | 0.0056591 | 0.0 | 15.44 Comm | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002554 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 56165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56165 -330.53191 -330.53191 161.3774 -81.136037 259.95864 305.30959 -330.53191 0 56174 -330.53279 -330.53279 12.091275 -24.412658 65.3505 -4.6640179 -330.53279 0 Loop time of 0.0342531 on 1 procs for 9 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.531909552 -330.532789525 -330.532789525 Force two-norm initial, final = 0.520896 0.0950783 Force max component initial, final = 0.378154 0.0809444 Final line search alpha, max atom move = 9.87253e-07 7.99126e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024263 | 0.024263 | 0.024263 | 0.0 | 70.83 Neigh | 0.0061057 | 0.0061057 | 0.0061057 | 0.0 | 17.83 Comm | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002676 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56174 -330.55275 -330.55275 -87.993783 -53.07344 4.5602533 -215.46816 -330.55275 0 56176 -330.55279 -330.55279 58.84986 73.032108 109.13565 -5.6181825 -330.55279 0 Loop time of 0.0160401 on 1 procs for 2 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.552754245 -330.552789774 -330.552789774 Force two-norm initial, final = 0.28913 0.185639 Force max component initial, final = 0.266916 0.135175 Final line search alpha, max atom move = 2.78061e-07 3.75868e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012975 | 0.012975 | 0.012975 | 0.0 | 80.89 Neigh | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 9.03 Comm | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001136 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56176 -330.52495 -330.52495 246.26608 26.397057 354.39363 358.00757 -330.52495 0 56192 -330.5254 -330.5254 36.57315 31.94786 46.340907 31.430683 -330.5254 0 Loop time of 0.0361831 on 1 procs for 16 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.524946135 -330.525396869 -330.525396869 Force two-norm initial, final = 0.626988 0.0863139 Force max component initial, final = 0.443427 0.0573975 Final line search alpha, max atom move = 8.77896e-07 5.03891e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026262 | 0.026262 | 0.026262 | 0.0 | 72.58 Neigh | 0.006182 | 0.006182 | 0.006182 | 0.0 | 17.09 Comm | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.07 Other | | 0.002468 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 56192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56192 -330.49308 -330.49308 243.54277 -9.6495581 283.75279 456.52509 -330.49308 0 56200 -330.49399 -330.49399 14.145981 56.962142 -27.715521 13.191323 -330.49399 0 56206 -330.49423 -330.49423 36.794049 21.748751 31.071177 57.56222 -330.49423 0 Loop time of 0.0316679 on 1 procs for 14 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.49307804 -330.494234934 -330.494234934 Force two-norm initial, final = 0.676132 0.0952204 Force max component initial, final = 0.565568 0.0713065 Final line search alpha, max atom move = 1.08785e-06 7.75709e-08 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022135 | 0.022135 | 0.022135 | 0.0 | 69.90 Neigh | 0.0061793 | 0.0061793 | 0.0061793 | 0.0 | 19.51 Comm | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 3.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002167 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56206 -330.4621 -330.4621 229.38438 -32.05318 240.26217 479.94416 -330.4621 0 56220 -330.46411 -330.46411 32.220066 15.738588 57.193566 23.728042 -330.46411 0 Loop time of 0.0435379 on 1 procs for 14 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.462095102 -330.464108342 -330.464108342 Force two-norm initial, final = 0.68451 0.0976853 Force max component initial, final = 0.594702 0.0708808 Final line search alpha, max atom move = 1.06332e-06 7.53687e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029361 | 0.029361 | 0.029361 | 0.0 | 67.44 Neigh | 0.0091596 | 0.0091596 | 0.0091596 | 0.0 | 21.04 Comm | 0.001569 | 0.001569 | 0.001569 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003409 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 17 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 : 56220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56220 -330.43672 -330.43672 191.69337 -42.401388 223.57697 393.90451 -330.43672 0 56253 -330.43936 -330.43936 43.761779 47.547065 15.471661 68.266612 -330.43936 0 Loop time of 0.0561881 on 1 procs for 33 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436721275 -330.439357077 -330.439357077 Force two-norm initial, final = 0.583098 0.114899 Force max component initial, final = 0.488187 0.0846009 Final line search alpha, max atom move = 6.83604e-07 5.78335e-08 Iterations, force evaluations = 33 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037726 | 0.037726 | 0.037726 | 0.0 | 67.14 Neigh | 0.012543 | 0.012543 | 0.012543 | 0.0 | 22.32 Comm | 0.0020318 | 0.0020318 | 0.0020318 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.09 Other | | 0.003838 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 27 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 : 56253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56253 -330.42046 -330.42046 162.02328 4.0835833 130.90947 351.0768 -330.42046 0 56268 -330.42119 -330.42119 34.681137 30.157053 49.651634 24.234724 -330.42119 0 Loop time of 0.033226 on 1 procs for 15 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.420458864 -330.421189863 -330.421189863 Force two-norm initial, final = 0.476178 0.0817107 Force max component initial, final = 0.435178 0.0615559 Final line search alpha, max atom move = 1.23943e-06 7.62939e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022278 | 0.022278 | 0.022278 | 0.0 | 67.05 Neigh | 0.0076652 | 0.0076652 | 0.0076652 | 0.0 | 23.07 Comm | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002071 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 18 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 : 56268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56268 -330.41145 -330.41145 113.00001 10.696294 114.01572 214.28801 -330.41145 0 56300 -330.41211 -330.41211 -7.5843243 -12.6259 -7.6586796 -2.4683927 -330.41211 0 56302 -330.41211 -330.41211 8.0132478 0.29925998 13.603769 10.136714 -330.41211 0 Loop time of 0.053273 on 1 procs for 34 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.411446244 -330.412110522 -330.412110522 Force two-norm initial, final = 0.306834 0.0271509 Force max component initial, final = 0.265657 0.0168665 Final line search alpha, max atom move = 1.52588e-05 2.57363e-07 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036623 | 0.036623 | 0.036623 | 0.0 | 68.75 Neigh | 0.01112 | 0.01112 | 0.01112 | 0.0 | 20.87 Comm | 0.0019023 | 0.0019023 | 0.0019023 | 0.0 | 3.57 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003561 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56302 -330.41236 -330.41236 45.631701 11.944327 25.805079 99.145697 -330.41236 0 56303 -330.41236 -330.41236 45.631701 11.944327 25.805079 99.145697 -330.41236 0 Loop time of 0.0156381 on 1 procs for 1 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.412360336 -330.412360336 -330.412360336 Force two-norm initial, final = 0.129866 0.129866 Force max component initial, final = 0.122926 0.122926 Final line search alpha, max atom move = 6.20649e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01357 | 0.01357 | 0.01357 | 0.0 | 86.77 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 4.47 Comm | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.0009577 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56303 -330.4221 -330.4221 42.789094 52.45237 -13.127114 89.042027 -330.4221 0 56304 -330.4221 -330.4221 42.789094 52.45237 -13.127114 89.042027 -330.4221 0 Loop time of 0.0305979 on 1 procs for 1 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422102548 -330.422102548 -330.422102548 Force two-norm initial, final = 0.132987 0.132987 Force max component initial, final = 0.110399 0.110399 Final line search alpha, max atom move = 6.91075e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028264 | 0.028264 | 0.028264 | 0.0 | 92.37 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 2.40 Comm | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.05 Other | | 0.00115 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56304 -330.43996 -330.43996 -2.0278868 110.91058 -100.17805 -16.816189 -330.43996 0 56312 -330.44025 -330.44025 4.6669945 35.860361 -37.050506 15.191129 -330.44025 0 Loop time of 0.03444 on 1 procs for 8 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.439960085 -330.440254099 -330.440254099 Force two-norm initial, final = 0.201111 0.068905 Force max component initial, final = 0.137513 0.0459396 Final line search alpha, max atom move = 1.50439e-06 6.91111e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020936 | 0.020936 | 0.020936 | 0.0 | 60.79 Neigh | 0.0029795 | 0.0029795 | 0.0029795 | 0.0 | 8.65 Comm | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.04 Other | | 0.009775 | | | 28.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 56312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56312 -330.46412 -330.46412 -82.834608 96.969205 -168.0985 -177.37453 -330.46412 0 56321 -330.46461 -330.46461 78.637747 49.049324 32.205325 154.65859 -330.46461 0 Loop time of 0.0681429 on 1 procs for 9 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.464115304 -330.464605897 -330.464605897 Force two-norm initial, final = 0.336682 0.206731 Force max component initial, final = 0.219915 0.191763 Final line search alpha, max atom move = 1.98927e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049041 | 0.049041 | 0.049041 | 0.0 | 71.97 Neigh | 0.01519 | 0.01519 | 0.01519 | 0.0 | 22.29 Comm | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.06 Other | | 0.002726 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 56321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56321 -330.49156 -330.49156 -47.062016 98.322849 -135.94639 -103.56251 -330.49156 0 56330 -330.49242 -330.49242 42.330567 -27.028867 44.387887 109.63268 -330.49242 0 Loop time of 0.0678189 on 1 procs for 9 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.491560173 -330.492417566 -330.492417566 Force two-norm initial, final = 0.267907 0.15561 Force max component initial, final = 0.168524 0.135912 Final line search alpha, max atom move = 2.80674e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051105 | 0.051105 | 0.051105 | 0.0 | 75.35 Neigh | 0.013267 | 0.013267 | 0.013267 | 0.0 | 19.56 Comm | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Other | | 0.002364 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 56330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56330 -330.51947 -330.51947 -107.82929 6.5925898 -150.77934 -179.30112 -330.51947 0 56338 -330.52059 -330.52059 -38.112769 -65.64707 -58.578227 9.8869912 -330.52059 0 Loop time of 0.048769 on 1 procs for 8 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.519469004 -330.520594624 -330.520594624 Force two-norm initial, final = 0.314714 0.121672 Force max component initial, final = 0.222247 0.0813549 Final line search alpha, max atom move = 1.03249e-06 8.39978e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04183 | 0.04183 | 0.04183 | 0.0 | 85.77 Neigh | 0.0038588 | 0.0038588 | 0.0038588 | 0.0 | 7.91 Comm | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.002118 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 7 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 : 56338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56338 -330.54453 -330.54453 -186.63333 -33.926898 -265.21821 -260.7549 -330.54453 0 56347 -330.54601 -330.54601 57.568061 36.847897 -9.0439717 144.90026 -330.54601 0 Loop time of 0.0495858 on 1 procs for 9 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.544528188 -330.54601243 -330.54601243 Force two-norm initial, final = 0.48017 0.19491 Force max component initial, final = 0.328719 0.179592 Final line search alpha, max atom move = 2.12409e-07 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038623 | 0.038623 | 0.038623 | 0.0 | 77.89 Neigh | 0.0037415 | 0.0037415 | 0.0037415 | 0.0 | 7.55 Comm | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.006303 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 56347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56347 -330.56364 -330.56364 -52.947917 104.83151 -212.25111 -51.424155 -330.56364 0 56368 -330.56531 -330.56531 20.621695 -0.68256761 35.602215 26.945437 -330.56531 0 Loop time of 0.0675731 on 1 procs for 21 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.563643247 -330.565309104 -330.565309104 Force two-norm initial, final = 0.314897 0.0687703 Force max component initial, final = 0.263007 0.0441247 Final line search alpha, max atom move = 1.93782e-06 8.55058e-08 Iterations, force evaluations = 21 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056782 | 0.056782 | 0.056782 | 0.0 | 84.03 Neigh | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 3.45 Comm | 0.0052946 | 0.0052946 | 0.0052946 | 0.0 | 7.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.06 Other | | 0.003119 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 56368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56368 -330.57176 -330.57176 -9.9506987 153.05595 -149.23094 -33.677108 -330.57176 0 56370 -330.5718 -330.5718 30.961758 36.371335 20.202977 36.310963 -330.5718 0 Loop time of 0.036952 on 1 procs for 2 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.571764051 -330.571804085 -330.571804085 Force two-norm initial, final = 0.271468 0.0803841 Force max component initial, final = 0.189642 0.0450546 Final line search alpha, max atom move = 1.47197e-06 6.63188e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034376 | 0.034376 | 0.034376 | 0.0 | 93.03 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 1.89 Comm | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.06 Other | | 0.001378 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56370 -330.56071 -330.56071 103.55984 274.02393 -123.55568 160.21126 -330.56071 0 56379 -330.561 -330.561 12.140769 13.134577 -22.897992 46.185722 -330.561 0 Loop time of 0.03792 on 1 procs for 9 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.560705591 -330.561004451 -330.561004451 Force two-norm initial, final = 0.425108 0.0709419 Force max component initial, final = 0.339513 0.0572264 Final line search alpha, max atom move = 1.39782e-06 7.99921e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031081 | 0.031081 | 0.031081 | 0.0 | 81.96 Neigh | 0.0042984 | 0.0042984 | 0.0042984 | 0.0 | 11.34 Comm | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Other | | 0.001711 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 56379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56379 -330.52844 -330.52844 178.52132 290.15636 -123.84775 369.25535 -330.52844 0 56393 -330.52926 -330.52926 62.003916 89.582473 11.688421 84.740855 -330.52926 0 Loop time of 0.0472829 on 1 procs for 14 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.528443763 -330.529263232 -330.529263232 Force two-norm initial, final = 0.610595 0.154822 Force max component initial, final = 0.457544 0.110996 Final line search alpha, max atom move = 3.00871e-07 3.33954e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022297 | 0.022297 | 0.022297 | 0.0 | 47.16 Neigh | 0.021781 | 0.021781 | 0.021781 | 0.0 | 46.07 Comm | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 2.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.06 Other | | 0.002136 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56393 -330.47335 -330.47335 295.46088 343.04457 -54.993747 598.33182 -330.47335 0 56400 -330.47584 -330.47584 -97.568081 -81.192207 -45.012212 -166.49982 -330.47584 0 56407 -330.47628 -330.47628 83.972974 127.14321 43.703436 81.072275 -330.47628 0 Loop time of 0.0783122 on 1 procs for 14 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.473346348 -330.476282092 -330.476282092 Force two-norm initial, final = 0.88067 0.200058 Force max component initial, final = 0.741478 0.15758 Final line search alpha, max atom move = 2.07608e-07 3.27148e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058097 | 0.058097 | 0.058097 | 0.0 | 74.19 Neigh | 0.016212 | 0.016212 | 0.016212 | 0.0 | 20.70 Comm | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 1.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.0026 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 16 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 : 56407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56407 -330.39942 -330.39942 355.86179 306.76488 5.6161916 755.20428 -330.39942 0 56420 -330.40492 -330.40492 21.668251 42.261343 8.9077097 13.835701 -330.40492 0 Loop time of 0.0810981 on 1 procs for 13 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.399421102 -330.404923583 -330.404923583 Force two-norm initial, final = 1.04876 0.092696 Force max component initial, final = 0.936072 0.0523984 Final line search alpha, max atom move = 7.28018e-07 3.8147e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072241 | 0.072241 | 0.072241 | 0.0 | 89.08 Neigh | 0.0045762 | 0.0045762 | 0.0045762 | 0.0 | 5.64 Comm | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.05 Other | | 0.003072 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 9 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 : 56420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56420 -330.31192 -330.31192 311.59138 129.65996 -4.0385431 809.15272 -330.31192 0 56455 -330.3221 -330.3221 34.062173 44.265853 32.189995 25.73067 -330.3221 0 Loop time of 0.154368 on 1 procs for 35 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.311916312 -330.322095619 -330.322095619 Force two-norm initial, final = 1.0724 0.0939019 Force max component initial, final = 1.00327 0.0549087 Final line search alpha, max atom move = 1.0741e-06 5.89774e-08 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095634 | 0.095634 | 0.095634 | 0.0 | 61.95 Neigh | 0.050975 | 0.050975 | 0.050975 | 0.0 | 33.02 Comm | 0.0027609 | 0.0027609 | 0.0027609 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Other | | 0.004936 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 44 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 : 56455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56455 -330.22226 -330.22226 322.69766 45.503084 41.997066 880.59284 -330.22226 0 56495 -330.23157 -330.23157 34.099076 13.943761 50.37712 37.976347 -330.23157 0 Loop time of 0.131421 on 1 procs for 40 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.222262038 -330.231566891 -330.231566891 Force two-norm initial, final = 1.1454 0.0962506 Force max component initial, final = 1.09215 0.0625012 Final line search alpha, max atom move = 1.1448e-06 7.15512e-08 Iterations, force evaluations = 40 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058403 | 0.058403 | 0.058403 | 0.0 | 44.44 Neigh | 0.054156 | 0.054156 | 0.054156 | 0.0 | 41.21 Comm | 0.002492 | 0.002492 | 0.002492 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Other | | 0.01632 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 46 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 : 56495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56495 -330.12962 -330.12962 315.24976 -49.040248 76.498432 918.29108 -330.12962 0 56500 -330.13322 -330.13322 97.21153 -497.02406 -694.91249 1483.5711 -330.13322 0 56575 -330.14248 -330.14248 33.947376 39.359189 58.233478 4.2494603 -330.14248 0 Loop time of 0.23424 on 1 procs for 80 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.12962114 -330.142475585 -330.142475585 Force two-norm initial, final = 1.19295 0.105593 Force max component initial, final = 1.13925 0.0722622 Final line search alpha, max atom move = 9.94433e-07 7.18599e-08 Iterations, force evaluations = 80 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15305 | 0.15305 | 0.15305 | 0.0 | 65.34 Neigh | 0.068594 | 0.068594 | 0.068594 | 0.0 | 29.28 Comm | 0.0044827 | 0.0044827 | 0.0044827 | 0.0 | 1.91 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.04 Other | | 0.007999 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 56575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56575 -330.0501 -330.0501 300.51632 -40.201624 94.40578 847.34481 -330.0501 0 56600 -330.05528 -330.05528 15.787847 13.82774 5.6197725 27.916028 -330.05528 0 Loop time of 0.0542021 on 1 procs for 25 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.050102841 -330.055279686 -330.055279686 Force two-norm initial, final = 1.09149 0.0525086 Force max component initial, final = 1.05157 0.0346364 Final line search alpha, max atom move = 4.25861e-06 1.47503e-07 Iterations, force evaluations = 25 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03548 | 0.03548 | 0.03548 | 0.0 | 65.46 Neigh | 0.013091 | 0.013091 | 0.013091 | 0.0 | 24.15 Comm | 0.0020068 | 0.0020068 | 0.0020068 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.08 Other | | 0.003582 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 29 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 : 56600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56600 -329.96839 -329.96839 286.73352 -47.370513 45.460573 862.1105 -329.96839 0 56658 -329.97681 -329.97681 42.92064 30.714259 81.412914 16.634748 -329.97681 0 Loop time of 0.092056 on 1 procs for 58 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 = -329.968391033 -329.9768059 -329.9768059 Force two-norm initial, final = 1.11371 0.112758 Force max component initial, final = 1.07026 0.101108 Final line search alpha, max atom move = 5.78749e-07 5.85159e-08 Iterations, force evaluations = 58 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058253 | 0.058253 | 0.058253 | 0.0 | 63.28 Neigh | 0.024581 | 0.024581 | 0.024581 | 0.0 | 26.70 Comm | 0.0033722 | 0.0033722 | 0.0033722 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.07 Other | | 0.005781 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 58 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56658 -329.90533 -329.90533 305.61056 16.660777 120.20936 779.96155 -329.90533 0 56687 -329.91004 -329.91004 9.932593 1.902404 15.787692 12.107683 -329.91004 0 Loop time of 0.0595112 on 1 procs for 29 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.905330177 -329.910040154 -329.910040154 Force two-norm initial, final = 1.00918 0.0613671 Force max component initial, final = 0.968603 0.0196133 Final line search alpha, max atom move = 1.94495e-06 3.8147e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038262 | 0.038262 | 0.038262 | 0.0 | 64.29 Neigh | 0.015435 | 0.015435 | 0.015435 | 0.0 | 25.94 Comm | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.08 Other | | 0.003629 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56687 -329.85256 -329.85256 246.61958 3.1809429 49.274587 687.4032 -329.85256 0 56700 -329.85646 -329.85646 206.29207 471.21837 322.31797 -174.66011 -329.85646 0 56757 -329.86014 -329.86014 27.801412 5.1192984 39.573803 38.711134 -329.86014 0 Loop time of 0.113922 on 1 procs for 70 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.852564667 -329.860139858 -329.860139858 Force two-norm initial, final = 0.889539 0.0717482 Force max component initial, final = 0.853979 0.0491805 Final line search alpha, max atom move = 1.31405e-06 6.46258e-08 Iterations, force evaluations = 70 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070898 | 0.070898 | 0.070898 | 0.0 | 62.23 Neigh | 0.031845 | 0.031845 | 0.031845 | 0.0 | 27.95 Comm | 0.0041726 | 0.0041726 | 0.0041726 | 0.0 | 3.66 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.07 Other | | 0.006904 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 72 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 : 56757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56757 -329.81909 -329.81909 210.41625 -3.8749892 63.581188 571.54254 -329.81909 0 56774 -329.8212 -329.8212 18.118049 26.117043 26.808234 1.42887 -329.8212 0 Loop time of 0.040448 on 1 procs for 17 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.819091042 -329.82120368 -329.82120368 Force two-norm initial, final = 0.733648 0.0600039 Force max component initial, final = 0.710268 0.0333245 Final line search alpha, max atom move = 2.75585e-06 9.18375e-08 Iterations, force evaluations = 17 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025729 | 0.025729 | 0.025729 | 0.0 | 63.61 Neigh | 0.010786 | 0.010786 | 0.010786 | 0.0 | 26.67 Comm | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.002428 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 26 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 : 56774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56774 -329.79148 -329.79148 146.77611 -2.8000745 39.672976 403.45543 -329.79148 0 56800 -329.79391 -329.79391 -30.599375 -50.380569 -35.280243 -6.1373123 -329.79391 0 56846 -329.79524 -329.79524 -0.74082993 26.133279 -28.449512 0.093743104 -329.79524 0 Loop time of 0.120733 on 1 procs for 72 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.791476618 -329.79524469 -329.79524469 Force two-norm initial, final = 0.525209 0.0531834 Force max component initial, final = 0.501507 0.0353689 Final line search alpha, max atom move = 2.33176e-06 8.24716e-08 Iterations, force evaluations = 72 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076092 | 0.076092 | 0.076092 | 0.0 | 63.03 Neigh | 0.032719 | 0.032719 | 0.032719 | 0.0 | 27.10 Comm | 0.004416 | 0.004416 | 0.004416 | 0.0 | 3.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.08 Other | | 0.007389 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 76 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 : 56846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56846 -329.77644 -329.77644 73.389099 -12.972749 -25.779737 258.91978 -329.77644 0 56888 -329.77746 -329.77746 11.333071 -4.6590048 12.071384 26.586833 -329.77746 0 Loop time of 0.074837 on 1 procs for 42 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.776440499 -329.777461478 -329.777461478 Force two-norm initial, final = 0.333069 0.0473061 Force max component initial, final = 0.321912 0.0330533 Final line search alpha, max atom move = 4.87795e-06 1.61233e-07 Iterations, force evaluations = 42 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0472 | 0.0472 | 0.0472 | 0.0 | 63.07 Neigh | 0.020219 | 0.020219 | 0.020219 | 0.0 | 27.02 Comm | 0.0027821 | 0.0027821 | 0.0027821 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.09 Other | | 0.004568 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 48 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 : 56888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56888 -329.76684 -329.76684 46.873617 -37.631183 9.2326031 169.01943 -329.76684 0 56900 -329.76706 -329.76706 57.274336 39.79229 3.3481098 128.68261 -329.76706 0 56905 -329.76709 -329.76709 -1.1128536 -7.3613157 -3.7184987 7.7412536 -329.76709 0 Loop time of 0.0364699 on 1 procs for 17 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.766837618 -329.767092331 -329.767092331 Force two-norm initial, final = 0.223693 0.0247749 Force max component initial, final = 0.21016 0.00962513 Final line search alpha, max atom move = 1.52588e-05 1.46868e-07 Iterations, force evaluations = 17 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024688 | 0.024688 | 0.024688 | 0.0 | 67.69 Neigh | 0.008121 | 0.008121 | 0.008121 | 0.0 | 22.27 Comm | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 3.68 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.002279 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56905 -329.76348 -329.76348 9.2682338 -19.395473 -7.3211893 54.521364 -329.76348 0 56906 -329.76348 -329.76348 9.2682338 -19.395473 -7.3211893 54.521364 -329.76348 0 Loop time of 0.017967 on 1 procs for 1 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.763477287 -329.763477287 -329.763477287 Force two-norm initial, final = 0.0739934 0.0739934 Force max component initial, final = 0.0677969 0.0677969 Final line search alpha, max atom move = 2.25066e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014807 | 0.014807 | 0.014807 | 0.0 | 82.41 Neigh | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 5.73 Comm | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001571 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56906 -329.76645 -329.76645 0.76730254 -3.9003673 -9.7641724 15.966447 -329.76645 0 56907 -329.76645 -329.76645 0.76730254 -3.9003673 -9.7641724 15.966447 -329.76645 0 Loop time of 0.0188789 on 1 procs for 1 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.766446861 -329.766446861 -329.766446861 Force two-norm initial, final = 0.0302584 0.0302584 Force max component initial, final = 0.0198542 0.0198542 Final line search alpha, max atom move = 7.68544e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016083 | 0.016083 | 0.016083 | 0.0 | 85.19 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 3.71 Comm | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001559 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 56907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56907 -329.77598 -329.77598 -30.17588 33.509236 -12.526673 -111.5102 -329.77598 0 56916 -329.77615 -329.77615 7.8811749 8.8040461 -8.356115 23.195594 -329.77615 0 Loop time of 0.0314989 on 1 procs for 9 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.775975504 -329.77614972 -329.77614972 Force two-norm initial, final = 0.154224 0.0366871 Force max component initial, final = 0.138662 0.0288448 Final line search alpha, max atom move = 5.28995e-06 1.52588e-07 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020732 | 0.020732 | 0.020732 | 0.0 | 65.82 Neigh | 0.0074909 | 0.0074909 | 0.0074909 | 0.0 | 23.78 Comm | 0.0012 | 0.0012 | 0.0012 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002047 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56916 -329.79261 -329.79261 -55.25509 53.327114 -15.286633 -203.80575 -329.79261 0 56924 -329.79303 -329.79303 50.369238 65.37053 8.4065602 77.330624 -329.79303 0 Loop time of 0.039217 on 1 procs for 8 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.792605871 -329.793030562 -329.793030562 Force two-norm initial, final = 0.272259 0.130003 Force max component initial, final = 0.253417 0.0961608 Final line search alpha, max atom move = 3.72819e-07 3.58506e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032843 | 0.032843 | 0.032843 | 0.0 | 83.75 Neigh | 0.003613 | 0.003613 | 0.003613 | 0.0 | 9.21 Comm | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.07 Other | | 0.001862 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56924 -329.81714 -329.81714 -55.818317 99.825257 -6.8012674 -260.47894 -329.81714 0 56946 -329.81854 -329.81854 -1.2846632 -4.660008 -10.135653 10.941671 -329.81854 0 Loop time of 0.102895 on 1 procs for 22 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.817135313 -329.818537365 -329.818537365 Force two-norm initial, final = 0.361799 0.0271121 Force max component initial, final = 0.323842 0.0136046 Final line search alpha, max atom move = 1.52588e-05 2.07589e-07 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072716 | 0.072716 | 0.072716 | 0.0 | 70.67 Neigh | 0.02557 | 0.02557 | 0.02557 | 0.0 | 24.85 Comm | 0.0018287 | 0.0018287 | 0.0018287 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.04 Other | | 0.002743 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 32 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 : 56946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56946 -329.85193 -329.85193 -158.41339 6.8592504 -35.687981 -446.41145 -329.85193 0 56961 -329.85381 -329.85381 58.529812 112.48567 18.410265 44.6935 -329.85381 0 Loop time of 0.072479 on 1 procs for 15 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.851933317 -329.853811608 -329.853811608 Force two-norm initial, final = 0.575013 0.156407 Force max component initial, final = 0.554941 0.139794 Final line search alpha, max atom move = 4.13796e-07 5.78461e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060851 | 0.060851 | 0.060851 | 0.0 | 83.96 Neigh | 0.0081072 | 0.0081072 | 0.0081072 | 0.0 | 11.19 Comm | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.04 Other | | 0.002177 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56961 -329.89747 -329.89747 -146.46324 99.259914 -16.920032 -521.72961 -329.89747 0 57000 -329.90216 -329.90216 7.9077196 -6.706044 10.056128 20.373074 -329.90216 0 57026 -329.90249 -329.90249 5.531673 -3.309581 15.323578 4.5810222 -329.90249 0 Loop time of 0.185471 on 1 procs for 65 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.897467891 -329.902485271 -329.902485271 Force two-norm initial, final = 0.682893 0.0235432 Force max component initial, final = 0.648381 0.0190391 Final line search alpha, max atom move = 1.67563e-05 3.19024e-07 Iterations, force evaluations = 65 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12074 | 0.12074 | 0.12074 | 0.0 | 65.10 Neigh | 0.055225 | 0.055225 | 0.055225 | 0.0 | 29.78 Comm | 0.0032794 | 0.0032794 | 0.0032794 | 0.0 | 1.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.04 Other | | 0.006125 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57026 -329.95898 -329.95898 -234.39852 -16.196215 -26.499387 -660.49997 -329.95898 0 57037 -329.96209 -329.96209 39.178132 49.69812 42.123241 25.713037 -329.96209 0 Loop time of 0.0692739 on 1 procs for 11 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.958982868 -329.962089694 -329.962089694 Force two-norm initial, final = 0.848186 0.123125 Force max component initial, final = 0.820616 0.061718 Final line search alpha, max atom move = 6.18085e-07 3.8147e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061525 | 0.061525 | 0.061525 | 0.0 | 88.81 Neigh | 0.0049148 | 0.0049148 | 0.0049148 | 0.0 | 7.09 Comm | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.03 Other | | 0.001865 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57037 -330.02516 -330.02516 -204.29825 57.816765 -1.7537425 -668.95778 -330.02516 0 57100 -330.0389 -330.0389 -17.029214 -36.827834 -25.17185 10.912043 -330.0389 0 57103 -330.0389 -330.0389 14.306189 5.4038893 11.253822 26.260857 -330.0389 0 Loop time of 0.184032 on 1 procs for 66 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.025159593 -330.03889986 -330.03889986 Force two-norm initial, final = 0.882968 0.0436667 Force max component initial, final = 0.830839 0.032621 Final line search alpha, max atom move = 4.01267e-06 1.30897e-07 Iterations, force evaluations = 66 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1292 | 0.1292 | 0.1292 | 0.0 | 70.20 Neigh | 0.037206 | 0.037206 | 0.037206 | 0.0 | 20.22 Comm | 0.0035229 | 0.0035229 | 0.0035229 | 0.0 | 1.91 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.04 Other | | 0.01402 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 66 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 : 57103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57103 -330.11486 -330.11486 -239.49794 51.877422 -31.93745 -738.4338 -330.11486 0 57143 -330.12279 -330.12279 26.419504 44.150573 25.496397 9.6115415 -330.12279 0 Loop time of 0.153352 on 1 procs for 40 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.114862881 -330.122792205 -330.122792205 Force two-norm initial, final = 0.954971 0.0819315 Force max component initial, final = 0.916753 0.0547769 Final line search alpha, max atom move = 1.34451e-06 7.36482e-08 Iterations, force evaluations = 40 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072845 | 0.072845 | 0.072845 | 0.0 | 47.50 Neigh | 0.059965 | 0.059965 | 0.059965 | 0.0 | 39.10 Comm | 0.00299 | 0.00299 | 0.00299 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.04 Other | | 0.01749 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57143 -330.20461 -330.20461 -239.96524 79.584196 -11.108081 -788.37182 -330.20461 0 57160 -330.2098 -330.2098 44.991385 52.666772 67.101899 15.205485 -330.2098 0 Loop time of 0.0870471 on 1 procs for 17 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.204614121 -330.209796417 -330.209796417 Force two-norm initial, final = 1.01192 0.123908 Force max component initial, final = 0.978359 0.0832441 Final line search alpha, max atom move = 4.05889e-07 3.37879e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076186 | 0.076186 | 0.076186 | 0.0 | 87.52 Neigh | 0.007302 | 0.007302 | 0.007302 | 0.0 | 8.39 Comm | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.03 Other | | 0.002275 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57160 -330.28901 -330.28901 -230.32218 32.294388 42.192977 -765.45391 -330.28901 0 57200 -330.29855 -330.29855 -78.036883 -4.3133474 -250.19832 20.401021 -330.29855 0 57268 -330.30401 -330.30401 20.489627 15.664507 48.376716 -2.5723431 -330.30401 0 Loop time of 0.28667 on 1 procs for 108 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.289008888 -330.304006433 -330.304006433 Force two-norm initial, final = 0.98327 0.077946 Force max component initial, final = 0.949575 0.0599914 Final line search alpha, max atom move = 1.27175e-06 7.62939e-08 Iterations, force evaluations = 108 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19197 | 0.19197 | 0.19197 | 0.0 | 66.96 Neigh | 0.066947 | 0.066947 | 0.066947 | 0.0 | 23.35 Comm | 0.0055833 | 0.0055833 | 0.0055833 | 0.0 | 1.95 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Other | | 0.02203 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 57268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57268 -330.38246 -330.38246 -273.30512 -82.49134 46.147674 -783.57168 -330.38246 0 57288 -330.38919 -330.38919 24.403418 21.625675 10.442698 41.141881 -330.38919 0 Loop time of 0.110913 on 1 procs for 20 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.382464649 -330.389186094 -330.389186094 Force two-norm initial, final = 1.01703 0.074281 Force max component initial, final = 0.971685 0.0510357 Final line search alpha, max atom move = 1.56153e-06 7.9694e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059199 | 0.059199 | 0.059199 | 0.0 | 53.37 Neigh | 0.037375 | 0.037375 | 0.037375 | 0.0 | 33.70 Comm | 0.011027 | 0.011027 | 0.011027 | 0.0 | 9.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.03 Other | | 0.003274 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 23 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 : 57288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57288 -330.45736 -330.45736 -264.33203 -164.30362 34.043114 -662.73558 -330.45736 0 57300 -330.46264 -330.46264 -83.760145 -35.36463 -42.759521 -173.15628 -330.46264 0 57310 -330.46323 -330.46323 48.126833 40.627602 22.755103 80.997793 -330.46323 0 Loop time of 0.0769179 on 1 procs for 22 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.45736176 -330.463229709 -330.463229709 Force two-norm initial, final = 0.876608 0.126271 Force max component initial, final = 0.821546 0.100432 Final line search alpha, max atom move = 5.12153e-07 5.14365e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067111 | 0.067111 | 0.067111 | 0.0 | 87.25 Neigh | 0.0054164 | 0.0054164 | 0.0054164 | 0.0 | 7.04 Comm | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 1.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.05 Other | | 0.003031 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57310 -330.51647 -330.51647 -213.43502 -220.7754 79.429179 -498.95883 -330.51647 0 57365 -330.52383 -330.52383 21.32515 22.492547 33.017095 8.4658075 -330.52383 0 Loop time of 0.0782182 on 1 procs for 55 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.516469572 -330.523828205 -330.523828205 Force two-norm initial, final = 0.708333 0.0735439 Force max component initial, final = 0.618304 0.0408951 Final line search alpha, max atom move = 1.89106e-06 7.73351e-08 Iterations, force evaluations = 55 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053866 | 0.053866 | 0.053866 | 0.0 | 68.87 Neigh | 0.016234 | 0.016234 | 0.016234 | 0.0 | 20.75 Comm | 0.0027084 | 0.0027084 | 0.0027084 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.07 Other | | 0.005354 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 57365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57365 -330.55912 -330.55912 -179.27572 -275.44888 136.17684 -398.55512 -330.55912 0 57385 -330.56133 -330.56133 45.801389 20.481703 36.139486 80.782978 -330.56133 0 Loop time of 0.04232 on 1 procs for 20 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.559121731 -330.561325721 -330.561325721 Force two-norm initial, final = 0.644001 0.121631 Force max component initial, final = 0.49375 0.10009 Final line search alpha, max atom move = 5.38463e-07 5.3895e-08 Iterations, force evaluations = 20 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028578 | 0.028578 | 0.028578 | 0.0 | 67.53 Neigh | 0.00929 | 0.00929 | 0.00929 | 0.0 | 21.95 Comm | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.002875 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57385 -330.57558 -330.57558 -53.02804 -250.20142 192.5974 -101.48009 -330.57558 0 57395 -330.57608 -330.57608 18.078666 48.626 2.3966033 3.2133965 -330.57608 0 Loop time of 0.026931 on 1 procs for 10 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.575582361 -330.576075496 -330.576075496 Force two-norm initial, final = 0.415596 0.0819507 Force max component initial, final = 0.30989 0.0602429 Final line search alpha, max atom move = 1.26644e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020851 | 0.020851 | 0.020851 | 0.0 | 77.42 Neigh | 0.0031104 | 0.0031104 | 0.0031104 | 0.0 | 11.55 Comm | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002095 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57395 -330.57071 -330.57071 40.337568 -139.50814 208.48449 52.03636 -330.57071 0 57400 -330.57084 -330.57084 101.78957 -79.852904 260.90853 124.31309 -330.57084 0 57404 -330.57106 -330.57106 12.271396 2.2640242 51.465079 -16.914915 -330.57106 0 Loop time of 0.0257061 on 1 procs for 9 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.570709459 -330.571055681 -330.571055681 Force two-norm initial, final = 0.323546 0.0837496 Force max component initial, final = 0.258202 0.0637272 Final line search alpha, max atom move = 1.27882e-06 8.14955e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020671 | 0.020671 | 0.020671 | 0.0 | 80.41 Neigh | 0.002115 | 0.002115 | 0.002115 | 0.0 | 8.23 Comm | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 3.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002092 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57404 -330.55114 -330.55114 140.43279 -94.830568 290.16589 225.96304 -330.55114 0 57421 -330.55179 -330.55179 22.292934 12.46662 34.447151 19.96503 -330.55179 0 Loop time of 0.034451 on 1 procs for 17 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.551139699 -330.55178643 -330.55178643 Force two-norm initial, final = 0.475005 0.0623714 Force max component initial, final = 0.359371 0.0426574 Final line search alpha, max atom move = 1.78853e-06 7.62939e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025005 | 0.025005 | 0.025005 | 0.0 | 72.58 Neigh | 0.0057988 | 0.0057988 | 0.0057988 | 0.0 | 16.83 Comm | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002467 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57421 -330.56426 -330.56426 -41.360308 -5.0462614 -7.7597172 -111.27494 -330.56426 0 57423 -330.56427 -330.56427 31.31982 48.682454 47.363926 -2.0869192 -330.56427 0 Loop time of 0.0151501 on 1 procs for 2 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.564261665 -330.564274192 -330.564274192 Force two-norm initial, final = 0.14471 0.0943051 Force max component initial, final = 0.13783 0.0602962 Final line search alpha, max atom move = 1.31524e-06 7.93038e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012242 | 0.012242 | 0.012242 | 0.0 | 80.80 Neigh | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 9.50 Comm | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.10 Other | | 0.001006 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57423 -330.5372 -330.5372 225.36682 5.8276879 308.02468 362.24808 -330.5372 0 57440 -330.53793 -330.53793 21.405444 22.925993 23.622603 17.667736 -330.53793 0 Loop time of 0.0412681 on 1 procs for 17 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.537197679 -330.537925331 -330.537925331 Force two-norm initial, final = 0.595985 0.0585336 Force max component initial, final = 0.448665 0.0292584 Final line search alpha, max atom move = 3.21499e-06 9.40653e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027558 | 0.027558 | 0.027558 | 0.0 | 66.78 Neigh | 0.009259 | 0.009259 | 0.009259 | 0.0 | 22.44 Comm | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002958 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57440 -330.50597 -330.50597 232.86161 -18.613454 273.95499 443.24329 -330.50597 0 57462 -330.50789 -330.50789 20.817447 21.501641 30.972565 9.9781348 -330.50789 0 Loop time of 0.049654 on 1 procs for 22 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.505969492 -330.507892822 -330.507892822 Force two-norm initial, final = 0.663784 0.0556424 Force max component initial, final = 0.549091 0.0383734 Final line search alpha, max atom move = 2.04968e-06 7.86533e-08 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029988 | 0.029988 | 0.029988 | 0.0 | 60.39 Neigh | 0.01461 | 0.01461 | 0.01461 | 0.0 | 29.42 Comm | 0.0019524 | 0.0019524 | 0.0019524 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.07 Other | | 0.003069 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 33 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 : 57462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57462 -330.47682 -330.47682 214.10963 -31.367579 246.12721 427.56926 -330.47682 0 57484 -330.47876 -330.47876 12.326546 -2.7319274 29.46716 10.244404 -330.47876 0 Loop time of 0.0386081 on 1 procs for 22 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.476819929 -330.478757548 -330.478757548 Force two-norm initial, final = 0.62606 0.0491694 Force max component initial, final = 0.529786 0.0365172 Final line search alpha, max atom move = 3.84914e-06 1.4056e-07 Iterations, force evaluations = 22 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024621 | 0.024621 | 0.024621 | 0.0 | 63.77 Neigh | 0.010239 | 0.010239 | 0.010239 | 0.0 | 26.52 Comm | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.002221 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 28 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 : 57484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57484 -330.45263 -330.45263 170.98976 -58.858219 198.24723 373.58026 -330.45263 0 57500 -330.45377 -330.45377 253.09162 282.52025 304.91972 171.83491 -330.45377 0 57525 -330.4542 -330.4542 7.4961771 11.486519 -2.2932831 13.295296 -330.4542 0 Loop time of 0.067646 on 1 procs for 41 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.452628403 -330.454201279 -330.454201279 Force two-norm initial, final = 0.538245 0.0285936 Force max component initial, final = 0.462985 0.0164757 Final line search alpha, max atom move = 7.62939e-06 1.257e-07 Iterations, force evaluations = 41 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045006 | 0.045006 | 0.045006 | 0.0 | 66.53 Neigh | 0.01564 | 0.01564 | 0.01564 | 0.0 | 23.12 Comm | 0.002434 | 0.002434 | 0.002434 | 0.0 | 3.60 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.08 Other | | 0.004496 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57525 -330.43577 -330.43577 125.42948 -32.498047 114.6643 294.12219 -330.43577 0 57534 -330.43616 -330.43616 23.84224 74.39433 -18.195011 15.3274 -330.43616 0 Loop time of 0.0247378 on 1 procs for 9 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.435768042 -330.436163924 -330.436163924 Force two-norm initial, final = 0.399224 0.104797 Force max component initial, final = 0.364574 0.0922402 Final line search alpha, max atom move = 8.45025e-07 7.79453e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018474 | 0.018474 | 0.018474 | 0.0 | 74.68 Neigh | 0.0037067 | 0.0037067 | 0.0037067 | 0.0 | 14.98 Comm | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.001732 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 10 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 : 57534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57534 -330.42677 -330.42677 101.74841 54.99992 45.964607 204.2807 -330.42677 0 57548 -330.42735 -330.42735 12.54141 2.0011949 4.009052 31.613984 -330.42735 0 Loop time of 0.032964 on 1 procs for 14 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426773585 -330.427345523 -330.427345523 Force two-norm initial, final = 0.27254 0.0467613 Force max component initial, final = 0.25324 0.03919 Final line search alpha, max atom move = 4.80295e-06 1.88228e-07 Iterations, force evaluations = 14 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021851 | 0.021851 | 0.021851 | 0.0 | 66.29 Neigh | 0.0075047 | 0.0075047 | 0.0075047 | 0.0 | 22.77 Comm | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002311 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57548 -330.42779 -330.42779 50.278827 14.693274 15.008014 121.13519 -330.42779 0 57562 -330.42798 -330.42798 27.341068 34.590654 17.249993 30.182558 -330.42798 0 Loop time of 0.040904 on 1 procs for 14 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.427793061 -330.427977996 -330.427977996 Force two-norm initial, final = 0.155411 0.064754 Force max component initial, final = 0.150181 0.0428869 Final line search alpha, max atom move = 2.66375e-06 1.1424e-07 Iterations, force evaluations = 14 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027475 | 0.027475 | 0.027475 | 0.0 | 67.17 Neigh | 0.0088842 | 0.0088842 | 0.0088842 | 0.0 | 21.72 Comm | 0.0015113 | 0.0015113 | 0.0015113 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.09 Other | | 0.002997 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 18 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 : 57562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57562 -330.43782 -330.43782 24.356048 76.710355 -24.265614 20.623402 -330.43782 0 57566 -330.43783 -330.43783 19.535733 20.757149 17.180263 20.669787 -330.43783 0 Loop time of 0.022089 on 1 procs for 4 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.437821409 -330.437829601 -330.437829601 Force two-norm initial, final = 0.110113 0.056817 Force max component initial, final = 0.0951062 0.0257332 Final line search alpha, max atom move = 2.96481e-06 7.62939e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018392 | 0.018392 | 0.018392 | 0.0 | 83.26 Neigh | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 4.99 Comm | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001904 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 57566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57566 -330.45559 -330.45559 -25.56107 80.549206 -73.764835 -83.46758 -330.45559 0 57569 -330.45561 -330.45561 58.2237 67.974877 42.787566 63.908655 -330.45561 0 Loop time of 0.018151 on 1 procs for 3 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.455588804 -330.455614564 -330.455614564 Force two-norm initial, final = 0.190553 0.152483 Force max component initial, final = 0.103484 0.0842614 Final line search alpha, max atom move = 4.52722e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014707 | 0.014707 | 0.014707 | 0.0 | 81.03 Neigh | 0.001447 | 0.001447 | 0.001447 | 0.0 | 7.97 Comm | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001415 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 57569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57569 -330.47859 -330.47859 -29.651667 126.88334 -92.093515 -123.74482 -330.47859 0 57577 -330.48001 -330.48001 63.243275 77.882587 -11.609965 123.4572 -330.48001 0 Loop time of 0.0206521 on 1 procs for 8 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.478585394 -330.480005153 -330.480005153 Force two-norm initial, final = 0.294537 0.185874 Force max component initial, final = 0.157299 0.153065 Final line search alpha, max atom move = 2.44769e-07 3.74656e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017068 | 0.017068 | 0.017068 | 0.0 | 82.65 Neigh | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 7.10 Comm | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001457 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57577 -330.50631 -330.50631 -64.307084 126.12641 -188.12414 -130.92353 -330.50631 0 57593 -330.5075 -330.5075 15.143276 13.021263 16.819469 15.589096 -330.5075 0 Loop time of 0.0421958 on 1 procs for 16 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.506310359 -330.507504783 -330.507504783 Force two-norm initial, final = 0.343353 0.0399178 Force max component initial, final = 0.233196 0.0208512 Final line search alpha, max atom move = 3.9111e-06 8.15512e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035681 | 0.035681 | 0.035681 | 0.0 | 84.56 Neigh | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 8.80 Comm | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.05 Other | | 0.001866 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 10 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57593 -330.53396 -330.53396 -138.04174 45.606963 -190.66961 -269.06257 -330.53396 0 57600 -330.53464 -330.53464 269.02732 270.73915 266.70657 269.63622 -330.53464 0 Loop time of 0.0512578 on 1 procs for 7 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.533959171 -330.534641343 -330.534641343 Force two-norm initial, final = 0.425528 0.579316 Force max component initial, final = 0.333499 0.335415 Final line search alpha, max atom move = 3.36683e-08 1.12929e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030618 | 0.030618 | 0.030618 | 0.0 | 59.73 Neigh | 0.0025547 | 0.0025547 | 0.0025547 | 0.0 | 4.98 Comm | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.05 Other | | 0.01731 | | | 33.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 7 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 : 57600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57600 -330.55697 -330.55697 118.29128 298.23725 49.445978 7.1906003 -330.55697 0 57611 -330.55838 -330.55838 38.135614 13.716522 62.660412 38.029909 -330.55838 0 Loop time of 0.0464499 on 1 procs for 11 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.55697235 -330.558377945 -330.558377945 Force two-norm initial, final = 0.399056 0.108129 Force max component initial, final = 0.369513 0.0776499 Final line search alpha, max atom move = 9.82537e-07 7.62939e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032624 | 0.032624 | 0.032624 | 0.0 | 70.23 Neigh | 0.0029395 | 0.0029395 | 0.0029395 | 0.0 | 6.33 Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.06 Other | | 0.01004 | | | 21.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57611 -330.57387 -330.57387 -70.885878 80.633948 -148.83443 -144.45715 -330.57387 0 57622 -330.57488 -330.57488 62.316289 81.40546 23.678215 81.865192 -330.57488 0 Loop time of 0.04544 on 1 procs for 11 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.573871437 -330.574884752 -330.574884752 Force two-norm initial, final = 0.290566 0.154221 Force max component initial, final = 0.184418 0.101437 Final line search alpha, max atom move = 3.30563e-07 3.35314e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039363 | 0.039363 | 0.039363 | 0.0 | 86.63 Neigh | 0.0035777 | 0.0035777 | 0.0035777 | 0.0 | 7.87 Comm | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.001686 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 57622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57622 -330.57845 -330.57845 40.222167 237.83886 -160.55076 43.378403 -330.57845 0 57632 -330.57895 -330.57895 9.2210108 38.061338 1.5627393 -11.961045 -330.57895 0 Loop time of 0.0629408 on 1 procs for 10 steps with 116 atoms 38.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.578450386 -330.578950649 -330.578950649 Force two-norm initial, final = 0.362649 0.0722457 Force max component initial, final = 0.294664 0.0471447 Final line search alpha, max atom move = 1.61829e-06 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034633 | 0.034633 | 0.034633 | 0.0 | 55.02 Neigh | 0.001404 | 0.001404 | 0.001404 | 0.0 | 2.23 Comm | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.05 Other | | 0.02611 | | | 41.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57632 -330.56493 -330.56493 96.166132 285.57313 -136.85251 139.77777 -330.56493 0 57641 -330.56512 -330.56512 15.473768 16.117218 -9.9205824 40.224669 -330.56512 0 Loop time of 0.0469799 on 1 procs for 9 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.564932325 -330.565118403 -330.565118403 Force two-norm initial, final = 0.430508 0.0600332 Force max component initial, final = 0.353813 0.0498387 Final line search alpha, max atom move = 3.04725e-06 1.51871e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023155 | 0.023155 | 0.023155 | 0.0 | 49.29 Neigh | 0.0049605 | 0.0049605 | 0.0049605 | 0.0 | 10.56 Comm | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Other | | 0.01794 | | | 38.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 57641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57641 -330.52919 -330.52919 198.36582 305.54807 -105.39866 394.94805 -330.52919 0 57655 -330.5303 -330.5303 46.835866 71.895167 44.998454 23.613977 -330.5303 0 Loop time of 0.0695231 on 1 procs for 14 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.529186004 -330.530303744 -330.530303744 Force two-norm initial, final = 0.644626 0.111411 Force max component initial, final = 0.489362 0.0890792 Final line search alpha, max atom move = 6.98655e-07 6.22356e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054527 | 0.054527 | 0.054527 | 0.0 | 78.43 Neigh | 0.011239 | 0.011239 | 0.011239 | 0.0 | 16.17 Comm | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.05 Other | | 0.002455 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 57655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57655 -330.47129 -330.47129 294.76941 331.5017 -14.946366 567.75288 -330.47129 0 57669 -330.47454 -330.47454 44.371951 18.652285 96.782762 17.680804 -330.47454 0 Loop time of 0.03581 on 1 procs for 14 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.471294654 -330.474535719 -330.474535719 Force two-norm initial, final = 0.843299 0.134833 Force max component initial, final = 0.703581 0.12 Final line search alpha, max atom move = 5.50135e-07 6.60164e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021986 | 0.021986 | 0.021986 | 0.0 | 61.40 Neigh | 0.010769 | 0.010769 | 0.010769 | 0.0 | 30.07 Comm | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.001981 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 15 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 : 57669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57669 -330.395 -330.395 327.76834 199.05725 65.621783 718.62598 -330.395 0 57699 -330.40186 -330.40186 27.572423 34.823077 33.698169 14.196023 -330.40186 0 Loop time of 0.054302 on 1 procs for 30 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.394996331 -330.401860472 -330.401860472 Force two-norm initial, final = 0.973974 0.0738382 Force max component initial, final = 0.890765 0.0431813 Final line search alpha, max atom move = 1.62834e-06 7.03136e-08 Iterations, force evaluations = 30 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034253 | 0.034253 | 0.034253 | 0.0 | 63.08 Neigh | 0.014776 | 0.014776 | 0.014776 | 0.0 | 27.21 Comm | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.06 Other | | 0.003242 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 35 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 : 57699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57699 -330.3097 -330.3097 321.59249 120.31577 28.960793 815.5009 -330.3097 0 57700 -330.30989 -330.30989 -266.9422 -352.33473 -401.27404 -47.217832 -330.30989 0 57721 -330.31603 -330.31603 27.191281 25.909067 30.173766 25.491009 -330.31603 0 Loop time of 0.0405312 on 1 procs for 22 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.309696228 -330.316026887 -330.316026887 Force two-norm initial, final = 1.06022 0.0810094 Force max component initial, final = 1.01114 0.0374265 Final line search alpha, max atom move = 1.01925e-06 3.8147e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027066 | 0.027066 | 0.027066 | 0.0 | 66.78 Neigh | 0.0096016 | 0.0096016 | 0.0096016 | 0.0 | 23.69 Comm | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 3.53 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.03 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002385 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 26 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 : 57721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57721 -330.21516 -330.21516 321.14555 25.196036 44.397139 893.84347 -330.21516 0 57753 -330.22435 -330.22435 64.627407 134.70698 -2.2742156 61.449453 -330.22435 0 Loop time of 0.053683 on 1 procs for 32 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.215157897 -330.224346488 -330.224346488 Force two-norm initial, final = 1.15087 0.194792 Force max component initial, final = 1.10861 0.16718 Final line search alpha, max atom move = 2.03859e-07 3.40812e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036911 | 0.036911 | 0.036911 | 0.0 | 68.76 Neigh | 0.010929 | 0.010929 | 0.010929 | 0.0 | 20.36 Comm | 0.0018165 | 0.0018165 | 0.0018165 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.003982 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 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 : 57753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57753 -330.12229 -330.12229 348.51853 71.306466 25.769983 948.47915 -330.12229 0 57800 -330.13354 -330.13354 -372.37625 -264.66175 -268.64217 -583.82484 -330.13354 0 57811 -330.13474 -330.13474 24.413006 6.0147952 1.7690919 65.45513 -330.13474 0 Loop time of 0.093061 on 1 procs for 58 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.122291546 -330.134743149 -330.134743149 Force two-norm initial, final = 1.21692 0.0947071 Force max component initial, final = 1.1767 0.0811942 Final line search alpha, max atom move = 9.14376e-07 7.42421e-08 Iterations, force evaluations = 58 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058359 | 0.058359 | 0.058359 | 0.0 | 62.71 Neigh | 0.025284 | 0.025284 | 0.025284 | 0.0 | 27.17 Comm | 0.0036438 | 0.0036438 | 0.0036438 | 0.0 | 3.92 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.07 Other | | 0.005695 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 66 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 : 57811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57811 -330.04054 -330.04054 296.63059 -74.54993 38.393957 926.04776 -330.04054 0 57851 -330.04716 -330.04716 21.315216 11.93528 28.288849 23.72152 -330.04716 0 Loop time of 0.0707378 on 1 procs for 40 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.04053697 -330.047159681 -330.047159681 Force two-norm initial, final = 1.18454 0.0578987 Force max component initial, final = 1.14929 0.0351209 Final line search alpha, max atom move = 2.17232e-06 7.62939e-08 Iterations, force evaluations = 40 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045991 | 0.045991 | 0.045991 | 0.0 | 65.02 Neigh | 0.01749 | 0.01749 | 0.01749 | 0.0 | 24.72 Comm | 0.0025606 | 0.0025606 | 0.0025606 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.08 Other | | 0.004642 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 42 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 : 57851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57851 -329.9606 -329.9606 293.66579 -46.920226 66.754584 861.163 -329.9606 0 57900 -329.96898 -329.96898 40.540447 -216.77088 289.56908 48.823135 -329.96898 0 57919 -329.96974 -329.96974 34.281411 32.911318 28.892054 41.040861 -329.96974 0 Loop time of 0.14223 on 1 procs for 68 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.960602146 -329.969738163 -329.969738163 Force two-norm initial, final = 1.1073 0.093743 Force max component initial, final = 1.06911 0.0509426 Final line search alpha, max atom move = 1.07245e-06 5.46333e-08 Iterations, force evaluations = 68 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061842 | 0.061842 | 0.061842 | 0.0 | 43.48 Neigh | 0.057342 | 0.057342 | 0.057342 | 0.0 | 40.32 Comm | 0.017088 | 0.017088 | 0.017088 | 0.0 | 12.01 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.05 Other | | 0.005875 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3665 ave 3665 max 3665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 76 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 : 57919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57919 -329.89897 -329.89897 297.1222 21.077155 65.651289 804.63817 -329.89897 0 57933 -329.90269 -329.90269 22.206389 29.115515 0.4405943 37.063057 -329.90269 0 Loop time of 0.062012 on 1 procs for 14 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.898966602 -329.902690687 -329.902690687 Force two-norm initial, final = 1.02643 0.084756 Force max component initial, final = 0.999295 0.0460197 Final line search alpha, max atom move = 1.8874e-06 8.68575e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040407 | 0.040407 | 0.040407 | 0.0 | 65.16 Neigh | 0.015223 | 0.015223 | 0.015223 | 0.0 | 24.55 Comm | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.04 Other | | 0.005284 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 18 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 : 57933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57933 -329.84406 -329.84406 261.97502 29.122696 32.476596 724.32577 -329.84406 0 58000 -329.85419 -329.85419 35.942291 31.602084 33.123326 43.101463 -329.85419 0 58015 -329.85452 -329.85452 15.73962 -17.327424 -9.7735716 74.319856 -329.85452 0 Loop time of 0.263039 on 1 procs for 82 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.844058271 -329.854517987 -329.854517987 Force two-norm initial, final = 0.938753 0.102238 Force max component initial, final = 0.899854 0.0923306 Final line search alpha, max atom move = 8.51833e-07 7.86503e-08 Iterations, force evaluations = 82 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16055 | 0.16055 | 0.16055 | 0.0 | 61.04 Neigh | 0.049287 | 0.049287 | 0.049287 | 0.0 | 18.74 Comm | 0.012894 | 0.012894 | 0.012894 | 0.0 | 4.90 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Other | | 0.04018 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 58015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58015 -329.81392 -329.81392 197.14391 -26.928198 12.373127 605.9868 -329.81392 0 58029 -329.81602 -329.81602 22.708921 13.604836 1.5138962 53.008031 -329.81602 0 Loop time of 0.0680499 on 1 procs for 14 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.81392496 -329.816021974 -329.816021974 Force two-norm initial, final = 0.770122 0.0842052 Force max component initial, final = 0.753104 0.0658651 Final line search alpha, max atom move = 1.48256e-06 9.76488e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039734 | 0.039734 | 0.039734 | 0.0 | 58.39 Neigh | 0.02493 | 0.02493 | 0.02493 | 0.0 | 36.63 Comm | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.05 Other | | 0.002127 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 20 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 : 58029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58029 -329.78661 -329.78661 149.81889 -16.470705 13.096409 452.83096 -329.78661 0 58073 -329.79069 -329.79069 24.873881 31.992083 12.824517 29.805042 -329.79069 0 Loop time of 0.165862 on 1 procs for 44 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.786606808 -329.790690141 -329.790690141 Force two-norm initial, final = 0.585479 0.0636885 Force max component initial, final = 0.562893 0.0397777 Final line search alpha, max atom move = 1.9772e-06 7.86487e-08 Iterations, force evaluations = 44 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12549 | 0.12549 | 0.12549 | 0.0 | 75.66 Neigh | 0.023062 | 0.023062 | 0.023062 | 0.0 | 13.90 Comm | 0.007345 | 0.007345 | 0.007345 | 0.0 | 4.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.04 Other | | 0.009895 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 43 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 : 58073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58073 -329.77238 -329.77238 95.515601 -9.359575 13.703323 282.20306 -329.77238 0 58100 -329.77315 -329.77315 -27.222528 -61.377626 35.56919 -55.859148 -329.77315 0 58103 -329.77319 -329.77319 39.777182 58.478653 9.7519842 51.100909 -329.77319 0 Loop time of 0.138591 on 1 procs for 30 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.77238253 -329.773190672 -329.773190672 Force two-norm initial, final = 0.362184 0.106273 Force max component initial, final = 0.350859 0.0727182 Final line search alpha, max atom move = 1.01116e-06 7.35295e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087108 | 0.087108 | 0.087108 | 0.0 | 62.85 Neigh | 0.0199 | 0.0199 | 0.0199 | 0.0 | 14.36 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 10.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.04 Other | | 0.01669 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 40 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 : 58103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58103 -329.76285 -329.76285 72.628459 23.587407 5.7720627 188.52591 -329.76285 0 58141 -329.76361 -329.76361 26.545264 24.665698 20.213559 34.756537 -329.76361 0 Loop time of 0.151131 on 1 procs for 38 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.762853565 -329.763614403 -329.763614403 Force two-norm initial, final = 0.244055 0.0669866 Force max component initial, final = 0.234413 0.0432145 Final line search alpha, max atom move = 1.76547e-06 7.62939e-08 Iterations, force evaluations = 38 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094386 | 0.094386 | 0.094386 | 0.0 | 62.45 Neigh | 0.048641 | 0.048641 | 0.048641 | 0.0 | 32.18 Comm | 0.0027194 | 0.0027194 | 0.0027194 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.04 Other | | 0.005328 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58141 -329.7602 -329.7602 35.764074 12.393656 16.175955 78.72261 -329.7602 0 58142 -329.7602 -329.7602 35.764074 12.393656 16.175955 78.72261 -329.7602 0 Loop time of 0.0303812 on 1 procs for 1 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.760204255 -329.760204255 -329.760204255 Force two-norm initial, final = 0.107164 0.107164 Force max component initial, final = 0.0978895 0.0978895 Final line search alpha, max atom move = 7.79389e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028282 | 0.028282 | 0.028282 | 0.0 | 93.09 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 2.30 Comm | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.04 Other | | 0.0009871 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 58142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58142 -329.76334 -329.76334 27.410111 29.680229 14.110887 38.439217 -329.76334 0 58143 -329.76334 -329.76334 27.410111 29.680229 14.110887 38.439217 -329.76334 0 Loop time of 0.027966 on 1 procs for 1 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.763341864 -329.763341864 -329.763341864 Force two-norm initial, final = 0.070763 0.070763 Force max component initial, final = 0.0477981 0.0477981 Final line search alpha, max atom move = 1.59617e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025603 | 0.025603 | 0.025603 | 0.0 | 91.55 Neigh | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 2.51 Comm | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.06 Other | | 0.001209 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 58143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58143 -329.773 -329.773 -2.2881752 69.681206 12.488457 -89.034188 -329.773 0 58152 -329.77317 -329.77317 10.942388 -0.49570597 10.21556 23.107312 -329.77317 0 Loop time of 0.0520492 on 1 procs for 9 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.77300116 -329.773172748 -329.773172748 Force two-norm initial, final = 0.148916 0.0367478 Force max component initial, final = 0.110712 0.0287353 Final line search alpha, max atom move = 6.4866e-06 1.86395e-07 Iterations, force evaluations = 9 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033458 | 0.033458 | 0.033458 | 0.0 | 64.28 Neigh | 0.0034075 | 0.0034075 | 0.0034075 | 0.0 | 6.55 Comm | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.0143 | | | 27.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 58152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58152 -329.78965 -329.78965 -50.805556 46.60777 4.4968804 -203.52132 -329.78965 0 58161 -329.79008 -329.79008 12.473417 9.807203 -6.9313307 34.544378 -329.79008 0 Loop time of 0.0417008 on 1 procs for 9 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.78964924 -329.790081566 -329.790081566 Force two-norm initial, final = 0.269984 0.0565332 Force max component initial, final = 0.253067 0.0429577 Final line search alpha, max atom move = 3.69529e-06 1.58741e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0193 | 0.0193 | 0.0193 | 0.0 | 46.28 Neigh | 0.019581 | 0.019581 | 0.019581 | 0.0 | 46.95 Comm | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Other | | 0.001866 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58161 -329.81413 -329.81413 -93.635727 44.85202 -21.221871 -304.53733 -329.81413 0 58184 -329.8155 -329.8155 59.913908 103.72837 2.0461435 73.967207 -329.8155 0 Loop time of 0.049758 on 1 procs for 23 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.814126494 -329.815501814 -329.815501814 Force two-norm initial, final = 0.397982 0.161714 Force max component initial, final = 0.378638 0.128941 Final line search alpha, max atom move = 3.27321e-07 4.22051e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035825 | 0.035825 | 0.035825 | 0.0 | 72.00 Neigh | 0.0085766 | 0.0085766 | 0.0085766 | 0.0 | 17.24 Comm | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.003629 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 58184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58184 -329.84912 -329.84912 -99.391448 113.968 -22.660199 -389.48214 -329.84912 0 58200 -329.85081 -329.85081 -11.942359 43.866555 -93.124129 13.430499 -329.85081 0 58202 -329.85082 -329.85082 46.017315 62.259515 43.785827 32.006602 -329.85082 0 Loop time of 0.0382681 on 1 procs for 18 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.849120183 -329.850824213 -329.850824213 Force two-norm initial, final = 0.520937 0.115487 Force max component initial, final = 0.484147 0.0773653 Final line search alpha, max atom move = 7.48663e-07 5.79205e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028483 | 0.028483 | 0.028483 | 0.0 | 74.43 Neigh | 0.0058641 | 0.0058641 | 0.0058641 | 0.0 | 15.32 Comm | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 3.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002565 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 58202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58202 -329.89377 -329.89377 -158.14164 46.928915 10.324451 -531.67829 -329.89377 0 58240 -329.89942 -329.89942 19.150522 4.8540581 32.439912 20.157596 -329.89942 0 Loop time of 0.072778 on 1 procs for 38 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.893772051 -329.899423733 -329.899423733 Force two-norm initial, final = 0.696281 0.0548148 Force max component initial, final = 0.660772 0.0403043 Final line search alpha, max atom move = 2.24034e-06 9.02955e-08 Iterations, force evaluations = 38 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044074 | 0.044074 | 0.044074 | 0.0 | 60.56 Neigh | 0.021388 | 0.021388 | 0.021388 | 0.0 | 29.39 Comm | 0.0028839 | 0.0028839 | 0.0028839 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.06 Other | | 0.004386 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 46 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 : 58240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58240 -329.95559 -329.95559 -221.2548 -9.6573202 -7.362005 -646.74507 -329.95559 0 58300 -329.96177 -329.96177 -28.136036 -14.109364 -38.392325 -31.906419 -329.96177 0 58321 -329.96193 -329.96193 6.2472187 -0.7907512 12.685974 6.8464336 -329.96193 0 Loop time of 0.136783 on 1 procs for 81 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.955593855 -329.96192719 -329.96192719 Force two-norm initial, final = 0.832621 0.0265028 Force max component initial, final = 0.803528 0.0157552 Final line search alpha, max atom move = 9.68489e-06 1.52588e-07 Iterations, force evaluations = 81 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089823 | 0.089823 | 0.089823 | 0.0 | 65.67 Neigh | 0.032199 | 0.032199 | 0.032199 | 0.0 | 23.54 Comm | 0.005079 | 0.005079 | 0.005079 | 0.0 | 3.71 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.08 Other | | 0.009548 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 58321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58321 -330.03 -330.03 -246.26854 17.465907 -29.836502 -726.43504 -330.03 0 58351 -330.0363 -330.0363 13.810242 26.236542 22.640247 -7.4460636 -330.0363 0 Loop time of 0.0575972 on 1 procs for 30 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.029997153 -330.036301506 -330.036301506 Force two-norm initial, final = 0.933148 0.0650362 Force max component initial, final = 0.902212 0.0325668 Final line search alpha, max atom move = 2.32876e-06 7.58403e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037633 | 0.037633 | 0.037633 | 0.0 | 65.34 Neigh | 0.013832 | 0.013832 | 0.013832 | 0.0 | 24.01 Comm | 0.0021446 | 0.0021446 | 0.0021446 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.003947 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 30 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 : 58351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58351 -330.1119 -330.1119 -240.87175 70.754626 -19.269917 -774.09995 -330.1119 0 58367 -330.11833 -330.11833 33.486052 49.771116 40.649035 10.038006 -330.11833 0 Loop time of 0.035368 on 1 procs for 16 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.111903988 -330.118332063 -330.118332063 Force two-norm initial, final = 1.00195 0.107709 Force max component initial, final = 0.961044 0.0617516 Final line search alpha, max atom move = 7.42754e-07 4.58662e-08 Iterations, force evaluations = 16 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022573 | 0.022573 | 0.022573 | 0.0 | 63.82 Neigh | 0.0093219 | 0.0093219 | 0.0093219 | 0.0 | 26.36 Comm | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002092 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58367 -330.19703 -330.19703 -229.40231 79.427197 3.0539522 -770.68807 -330.19703 0 58400 -330.20767 -330.20767 35.653383 43.573976 14.002952 49.383219 -330.20767 0 58427 -330.21055 -330.21055 20.938852 21.821137 27.276176 13.719242 -330.21055 0 Loop time of 0.127618 on 1 procs for 60 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.197027286 -330.210548646 -330.210548646 Force two-norm initial, final = 0.99528 0.0575988 Force max component initial, final = 0.956445 0.0338385 Final line search alpha, max atom move = 1.95385e-06 6.61154e-08 Iterations, force evaluations = 60 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078676 | 0.078676 | 0.078676 | 0.0 | 61.65 Neigh | 0.037786 | 0.037786 | 0.037786 | 0.0 | 29.61 Comm | 0.0038831 | 0.0038831 | 0.0038831 | 0.0 | 3.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.07 Other | | 0.007165 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58427 -330.29142 -330.29142 -261.59991 -0.95445612 1.3769652 -785.22224 -330.29142 0 58497 -330.30406 -330.30406 35.725998 76.762728 25.630994 4.7842706 -330.30406 0 Loop time of 0.219564 on 1 procs for 70 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.29142493 -330.304060737 -330.304060737 Force two-norm initial, final = 1.01228 0.111869 Force max component initial, final = 0.974106 0.0951648 Final line search alpha, max atom move = 7.24854e-07 6.89806e-08 Iterations, force evaluations = 70 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14481 | 0.14481 | 0.14481 | 0.0 | 65.95 Neigh | 0.042878 | 0.042878 | 0.042878 | 0.0 | 19.53 Comm | 0.0084286 | 0.0084286 | 0.0084286 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.04 Other | | 0.02336 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 58497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58497 -330.3838 -330.3838 -265.54859 -25.547071 20.080951 -791.17965 -330.3838 0 58500 -330.38435 -330.38435 133.92549 0.23542684 -23.522493 425.06354 -330.38435 0 58531 -330.39054 -330.39054 15.291813 -24.74975 46.00831 24.61688 -330.39054 0 Loop time of 0.132234 on 1 procs for 34 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.38380125 -330.390536161 -330.390536161 Force two-norm initial, final = 1.01523 0.0776255 Force max component initial, final = 0.981091 0.05703 Final line search alpha, max atom move = 1.44234e-06 8.22566e-08 Iterations, force evaluations = 34 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069386 | 0.069386 | 0.069386 | 0.0 | 52.47 Neigh | 0.040527 | 0.040527 | 0.040527 | 0.0 | 30.65 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 13.95 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.05 Other | | 0.003798 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 36 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 : 58531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58531 -330.46005 -330.46005 -282.61367 -216.58514 65.472125 -696.72799 -330.46005 0 58566 -330.46651 -330.46651 13.398158 3.2189384 -4.7369627 41.712498 -330.46651 0 Loop time of 0.120808 on 1 procs for 35 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.460051454 -330.466510872 -330.466510872 Force two-norm initial, final = 0.939135 0.0711685 Force max component initial, final = 0.863672 0.0517211 Final line search alpha, max atom move = 1.90551e-06 9.85547e-08 Iterations, force evaluations = 35 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056257 | 0.056257 | 0.056257 | 0.0 | 46.57 Neigh | 0.057265 | 0.057265 | 0.057265 | 0.0 | 47.40 Comm | 0.0025022 | 0.0025022 | 0.0025022 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.05 Other | | 0.004726 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 34 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 : 58566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58566 -330.52119 -330.52119 -257.7111 -266.01377 47.669575 -554.78911 -330.52119 0 58600 -330.52746 -330.52746 -376.34045 -171.41514 -476.54292 -481.0633 -330.52746 0 58634 -330.52934 -330.52934 2.2137258 7.9011247 11.695081 -12.955028 -330.52934 0 Loop time of 0.204791 on 1 procs for 68 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.52119296 -330.529341455 -330.529341455 Force two-norm initial, final = 0.794119 0.0411998 Force max component initial, final = 0.687488 0.0160559 Final line search alpha, max atom move = 7.28481e-06 1.16965e-07 Iterations, force evaluations = 68 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12678 | 0.12678 | 0.12678 | 0.0 | 61.91 Neigh | 0.051515 | 0.051515 | 0.051515 | 0.0 | 25.15 Comm | 0.0036981 | 0.0036981 | 0.0036981 | 0.0 | 1.81 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04 Other | | 0.0227 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58634 -330.56664 -330.56664 -209.59709 -301.70923 111.54602 -438.62805 -330.56664 0 58645 -330.56829 -330.56829 75.888133 68.688494 49.729135 109.24677 -330.56829 0 Loop time of 0.0748711 on 1 procs for 11 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.566641735 -330.568289653 -330.568289653 Force two-norm initial, final = 0.69273 0.181002 Force max component initial, final = 0.54338 0.135349 Final line search alpha, max atom move = 2.51527e-07 3.4044e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066549 | 0.066549 | 0.066549 | 0.0 | 88.89 Neigh | 0.0048814 | 0.0048814 | 0.0048814 | 0.0 | 6.52 Comm | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Other | | 0.00234 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58645 -330.584 -330.584 -29.225638 -204.58833 201.70587 -84.794455 -330.584 0 58648 -330.5841 -330.5841 74.595243 63.943893 67.928613 91.913223 -330.5841 0 Loop time of 0.041991 on 1 procs for 3 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.58399784 -330.584104394 -330.584104394 Force two-norm initial, final = 0.386772 0.195254 Force max component initial, final = 0.253375 0.113832 Final line search alpha, max atom move = 1.67558e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039355 | 0.039355 | 0.039355 | 0.0 | 93.72 Neigh | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 1.64 Comm | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Other | | 0.001418 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 58648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58648 -330.58085 -330.58085 95.463822 -113.46668 269.39871 130.45944 -330.58085 0 58700 -330.58187 -330.58187 55.02998 23.283938 105.02442 36.781579 -330.58187 0 58709 -330.58187 -330.58187 55.02998 23.283938 105.02442 36.781579 -330.58187 0 Loop time of 0.289149 on 1 procs for 61 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.580850997 -330.581869761 -330.581869761 Force two-norm initial, final = 0.408173 0.154392 Force max component initial, final = 0.333606 0.130033 Final line search alpha, max atom move = 2.93365e-07 3.8147e-08 Iterations, force evaluations = 61 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26364 | 0.26364 | 0.26364 | 0.0 | 91.18 Neigh | 0.0026429 | 0.0026429 | 0.0026429 | 0.0 | 0.91 Comm | 0.0043905 | 0.0043905 | 0.0043905 | 0.0 | 1.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.06 Other | | 0.01829 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58709 -330.56323 -330.56323 188.02797 -71.120217 358.04829 277.15584 -330.56323 0 58718 -330.56408 -330.56408 47.326193 12.108669 132.55484 -2.6849347 -330.56408 0 Loop time of 0.054671 on 1 procs for 9 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.563231295 -330.564083114 -330.564083114 Force two-norm initial, final = 0.580033 0.169541 Force max component initial, final = 0.443398 0.164146 Final line search alpha, max atom move = 2.20369e-07 3.61728e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047069 | 0.047069 | 0.047069 | 0.0 | 86.10 Neigh | 0.0048144 | 0.0048144 | 0.0048144 | 0.0 | 8.81 Comm | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Other | | 0.001834 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58718 -330.56814 -330.56814 26.137171 6.3301726 117.72231 -45.640974 -330.56814 0 58723 -330.56816 -330.56816 19.111422 22.488677 5.8294033 29.016185 -330.56816 0 Loop time of 0.0474648 on 1 procs for 5 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.568141219 -330.568155023 -330.568155023 Force two-norm initial, final = 0.163302 0.0649212 Force max component initial, final = 0.145804 0.0359412 Final line search alpha, max atom move = 2.12275e-06 7.62939e-08 Iterations, force evaluations = 5 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043604 | 0.043604 | 0.043604 | 0.0 | 91.87 Neigh | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 3.06 Comm | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.001731 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58723 -330.54111 -330.54111 216.01185 -19.265872 271.62213 395.6793 -330.54111 0 58739 -330.54199 -330.54199 17.030802 21.742545 15.993769 13.356091 -330.54199 0 Loop time of 0.0625482 on 1 procs for 16 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.541109636 -330.541986839 -330.541986839 Force two-norm initial, final = 0.602617 0.0487588 Force max component initial, final = 0.490069 0.0269403 Final line search alpha, max atom move = 2.99797e-06 8.07662e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054048 | 0.054048 | 0.054048 | 0.0 | 86.41 Neigh | 0.0054195 | 0.0054195 | 0.0054195 | 0.0 | 8.66 Comm | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.002038 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58739 -330.51023 -330.51023 229.37054 -19.858853 269.03408 438.93639 -330.51023 0 58765 -330.51215 -330.51215 13.513317 14.884275 17.627722 8.0279555 -330.51215 0 Loop time of 0.111355 on 1 procs for 26 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.510234765 -330.512152262 -330.512152262 Force two-norm initial, final = 0.655579 0.0440809 Force max component initial, final = 0.54375 0.0218395 Final line search alpha, max atom move = 5.89086e-06 1.28654e-07 Iterations, force evaluations = 26 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080173 | 0.080173 | 0.080173 | 0.0 | 72.00 Neigh | 0.02513 | 0.02513 | 0.02513 | 0.0 | 22.57 Comm | 0.0019927 | 0.0019927 | 0.0019927 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.06 Other | | 0.003995 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58765 -330.48125 -330.48125 206.49389 -39.19377 234.64681 424.02864 -330.48125 0 58781 -330.4828 -330.4828 13.50289 18.170467 8.1893186 14.148884 -330.4828 0 Loop time of 0.078162 on 1 procs for 16 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.481249576 -330.482803505 -330.482803505 Force two-norm initial, final = 0.618884 0.0570913 Force max component initial, final = 0.525395 0.0225229 Final line search alpha, max atom move = 3.3874e-06 7.62939e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05255 | 0.05255 | 0.05255 | 0.0 | 67.23 Neigh | 0.021723 | 0.021723 | 0.021723 | 0.0 | 27.79 Comm | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.05 Other | | 0.002434 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58781 -330.45631 -330.45631 172.04422 -41.599181 179.23747 378.49437 -330.45631 0 58800 -330.45813 -330.45813 -17.856415 45.893968 -51.523367 -47.939846 -330.45813 0 58809 -330.4583 -330.4583 39.02013 59.002972 10.705017 47.3524 -330.4583 0 Loop time of 0.109608 on 1 procs for 28 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.456314075 -330.458297987 -330.458297987 Force two-norm initial, final = 0.539291 0.102132 Force max component initial, final = 0.469067 0.0731446 Final line search alpha, max atom move = 9.95626e-07 7.28247e-08 Iterations, force evaluations = 28 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065026 | 0.065026 | 0.065026 | 0.0 | 59.33 Neigh | 0.022784 | 0.022784 | 0.022784 | 0.0 | 20.79 Comm | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 1.69 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.05 Other | | 0.01987 | | | 18.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 25 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 : 58809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58809 -330.43973 -330.43973 156.97293 13.149879 128.76968 328.99925 -330.43973 0 58831 -330.44073 -330.44073 4.7121279 1.5460865 -1.3640809 13.954378 -330.44073 0 Loop time of 0.0918319 on 1 procs for 22 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.439730338 -330.440725572 -330.440725572 Force two-norm initial, final = 0.44896 0.0360115 Force max component initial, final = 0.407785 0.017295 Final line search alpha, max atom move = 8.82264e-06 1.52588e-07 Iterations, force evaluations = 22 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047942 | 0.047942 | 0.047942 | 0.0 | 52.21 Neigh | 0.038647 | 0.038647 | 0.038647 | 0.0 | 42.08 Comm | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.06 Other | | 0.003466 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 26 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 : 58831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58831 -330.43154 -330.43154 82.187668 -17.470274 62.289953 201.74333 -330.43154 0 58845 -330.43208 -330.43208 33.687473 24.118755 33.794074 43.14959 -330.43208 0 Loop time of 0.054986 on 1 procs for 14 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431544596 -330.432081336 -330.432081336 Force two-norm initial, final = 0.267394 0.0790896 Force max component initial, final = 0.250095 0.0534872 Final line search alpha, max atom move = 1.06671e-06 5.70553e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033942 | 0.033942 | 0.033942 | 0.0 | 61.73 Neigh | 0.017758 | 0.017758 | 0.017758 | 0.0 | 32.29 Comm | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.05 Other | | 0.002183 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58845 -330.43276 -330.43276 70.933496 37.776161 43.208252 131.81607 -330.43276 0 58846 -330.43276 -330.43276 70.933496 37.776161 43.208252 131.81607 -330.43276 0 Loop time of 0.0440209 on 1 procs for 1 steps with 116 atoms 36.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.432762782 -330.432762782 -330.432762782 Force two-norm initial, final = 0.181387 0.181387 Force max component initial, final = 0.163417 0.163417 Final line search alpha, max atom move = 2.33434e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041479 | 0.041479 | 0.041479 | 0.0 | 94.23 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 1.63 Comm | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.04 Other | | 0.001325 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 58846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58846 -330.44291 -330.44291 68.1913 82.044834 -0.56553738 123.0946 -330.44291 0 58847 -330.44291 -330.44291 68.1913 82.044834 -0.56553738 123.0946 -330.44291 0 Loop time of 0.0275588 on 1 procs for 1 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.442907275 -330.442907275 -330.442907275 Force two-norm initial, final = 0.186808 0.186808 Force max component initial, final = 0.152604 0.152604 Final line search alpha, max atom move = 2.49973e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025159 | 0.025159 | 0.025159 | 0.0 | 91.29 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 2.74 Comm | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.06 Other | | 0.001167 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58847 -330.46102 -330.46102 22.763643 144.86858 -95.220442 18.642791 -330.46102 0 58869 -330.46148 -330.46148 2.2541751 2.3436766 19.2351 -14.816251 -330.46148 0 Loop time of 0.106324 on 1 procs for 22 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.461023739 -330.461479847 -330.461479847 Force two-norm initial, final = 0.227826 0.0344474 Force max component initial, final = 0.179598 0.0238506 Final line search alpha, max atom move = 6.63098e-06 1.58153e-07 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091703 | 0.091703 | 0.091703 | 0.0 | 86.25 Neigh | 0.0089772 | 0.0089772 | 0.0089772 | 0.0 | 8.44 Comm | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.04 Other | | 0.003819 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 58869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58869 -330.48527 -330.48527 -87.021112 66.108529 -122.12919 -205.04267 -330.48527 0 58880 -330.48567 -330.48567 32.000217 19.341249 31.783744 44.875659 -330.48567 0 Loop time of 0.0728202 on 1 procs for 11 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.485271317 -330.485670261 -330.485670261 Force two-norm initial, final = 0.317117 0.0761718 Force max component initial, final = 0.254201 0.0556374 Final line search alpha, max atom move = 1.24184e-06 6.90931e-08 Iterations, force evaluations = 11 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062802 | 0.062802 | 0.062802 | 0.0 | 86.24 Neigh | 0.0063939 | 0.0063939 | 0.0063939 | 0.0 | 8.78 Comm | 0.0012 | 0.0012 | 0.0012 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.04 Other | | 0.002392 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58880 -330.51188 -330.51188 -96.369813 67.67667 -148.40938 -208.37673 -330.51188 0 58895 -330.51288 -330.51288 57.696018 80.897595 16.477596 75.712863 -330.51288 0 Loop time of 0.0660732 on 1 procs for 15 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.511882116 -330.51288145 -330.51288145 Force two-norm initial, final = 0.347933 0.143802 Force max component initial, final = 0.258304 0.100258 Final line search alpha, max atom move = 2.94354e-07 2.95112e-08 Iterations, force evaluations = 15 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040226 | 0.040226 | 0.040226 | 0.0 | 60.88 Neigh | 0.022201 | 0.022201 | 0.022201 | 0.0 | 33.60 Comm | 0.001205 | 0.001205 | 0.001205 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Other | | 0.002415 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58895 -330.53898 -330.53898 -96.67569 112.3081 -195.08149 -207.25368 -330.53898 0 58900 -330.53929 -330.53929 136.63033 333.8911 264.79084 -188.79096 -330.53929 0 58905 -330.53983 -330.53983 5.056805 -36.727488 54.21382 -2.315917 -330.53983 0 Loop time of 0.0470359 on 1 procs for 10 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.538978262 -330.539833574 -330.539833574 Force two-norm initial, final = 0.391112 0.0929972 Force max component initial, final = 0.256871 0.0672023 Final line search alpha, max atom move = 1.4022e-06 9.42311e-08 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041116 | 0.041116 | 0.041116 | 0.0 | 87.41 Neigh | 0.0029716 | 0.0029716 | 0.0029716 | 0.0 | 6.32 Comm | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 1.86 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.06 Other | | 0.002024 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58905 -330.56212 -330.56212 -147.71779 -8.2782959 -170.77795 -264.09711 -330.56212 0 58916 -330.56305 -330.56305 38.568984 4.1790914 33.820731 77.707128 -330.56305 0 Loop time of 0.071861 on 1 procs for 11 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.562119478 -330.563049231 -330.563049231 Force two-norm initial, final = 0.401517 0.11541 Force max component initial, final = 0.32729 0.0963038 Final line search alpha, max atom move = 5.05235e-07 4.8656e-08 Iterations, force evaluations = 11 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049088 | 0.049088 | 0.049088 | 0.0 | 68.31 Neigh | 0.019298 | 0.019298 | 0.019298 | 0.0 | 26.85 Comm | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.04 Other | | 0.002406 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 58916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58916 -330.57782 -330.57782 -69.37897 73.700446 -182.36852 -99.468837 -330.57782 0 58933 -330.57867 -330.57867 15.323533 -8.1111578 -29.76937 83.851126 -330.57867 0 Loop time of 0.0871439 on 1 procs for 17 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.577824931 -330.578674283 -330.578674283 Force two-norm initial, final = 0.283319 0.121929 Force max component initial, final = 0.225965 0.103899 Final line search alpha, max atom move = 7.34307e-07 7.62939e-08 Iterations, force evaluations = 17 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07255 | 0.07255 | 0.07255 | 0.0 | 83.25 Neigh | 0.0096443 | 0.0096443 | 0.0096443 | 0.0 | 11.07 Comm | 0.001637 | 0.001637 | 0.001637 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.05 Other | | 0.003267 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 58933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58933 -330.58108 -330.58108 -1.9838598 156.28573 -218.07344 55.836131 -330.58108 0 58935 -330.58113 -330.58113 5.8953677 26.808385 -3.0990365 -6.0232451 -330.58113 0 Loop time of 0.0262949 on 1 procs for 2 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.581077092 -330.5811324 -330.5811324 Force two-norm initial, final = 0.342386 0.0555965 Force max component initial, final = 0.270183 0.0332074 Final line search alpha, max atom move = 2.2975e-06 7.62939e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024868 | 0.024868 | 0.024868 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.05 Other | | 0.001055 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58935 -330.56529 -330.56529 100.71094 284.23248 -143.13276 161.03311 -330.56529 0 58944 -330.56585 -330.56585 41.843269 100.83752 32.428305 -7.7360211 -330.56585 0 Loop time of 0.0612099 on 1 procs for 9 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.565293214 -330.565847811 -330.565847811 Force two-norm initial, final = 0.451888 0.134643 Force max component initial, final = 0.352148 0.124914 Final line search alpha, max atom move = 5.668e-07 7.08012e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054834 | 0.054834 | 0.054834 | 0.0 | 89.58 Neigh | 0.0032833 | 0.0032833 | 0.0032833 | 0.0 | 5.36 Comm | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.002194 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 58944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58944 -330.52833 -330.52833 231.47458 393.72044 -60.341573 361.04486 -330.52833 0 58981 -330.52971 -330.52971 -10.858936 1.8550736 -35.269886 0.83800472 -330.52971 0 Loop time of 0.128893 on 1 procs for 37 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.528327639 -330.529713134 -330.529713134 Force two-norm initial, final = 0.679083 0.044051 Force max component initial, final = 0.487825 0.0437199 Final line search alpha, max atom move = 5.43259e-06 2.37512e-07 Iterations, force evaluations = 37 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10841 | 0.10841 | 0.10841 | 0.0 | 84.11 Neigh | 0.013295 | 0.013295 | 0.013295 | 0.0 | 10.31 Comm | 0.0023544 | 0.0023544 | 0.0023544 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.05 Other | | 0.004779 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 28 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 : 58981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58981 -330.46981 -330.46981 241.70771 260.67491 -90.870836 555.31907 -330.46981 0 59000 -330.4728 -330.4728 38.442878 56.983889 24.250336 34.094408 -330.4728 0 Loop time of 0.093379 on 1 procs for 19 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.469813916 -330.472798798 -330.472798798 Force two-norm initial, final = 0.795485 0.0913167 Force max component initial, final = 0.688209 0.0706293 Final line search alpha, max atom move = 7.60429e-07 5.37086e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049969 | 0.049969 | 0.049969 | 0.0 | 53.51 Neigh | 0.038498 | 0.038498 | 0.038498 | 0.0 | 41.23 Comm | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.04 Other | | 0.003177 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59000 -330.39337 -330.39337 323.40084 234.21818 -2.7118073 738.69616 -330.39337 0 59023 -330.39846 -330.39846 26.658378 13.300194 -13.243231 79.91817 -330.39846 0 Loop time of 0.115556 on 1 procs for 23 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.39336819 -330.398455924 -330.398455924 Force two-norm initial, final = 0.99364 0.110421 Force max component initial, final = 0.915652 0.0990517 Final line search alpha, max atom move = 7.28431e-07 7.21524e-08 Iterations, force evaluations = 23 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082451 | 0.082451 | 0.082451 | 0.0 | 71.35 Neigh | 0.027786 | 0.027786 | 0.027786 | 0.0 | 24.05 Comm | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.04 Other | | 0.003432 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59023 -330.30455 -330.30455 324.60029 96.335279 -16.061832 893.52742 -330.30455 0 59046 -330.31184 -330.31184 23.660741 6.2361906 47.968943 16.77709 -330.31184 0 Loop time of 0.109307 on 1 procs for 23 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.304547266 -330.311842537 -330.311842537 Force two-norm initial, final = 1.15233 0.0907811 Force max component initial, final = 1.1079 0.059504 Final line search alpha, max atom move = 1.28217e-06 7.62939e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092184 | 0.092184 | 0.092184 | 0.0 | 84.33 Neigh | 0.011435 | 0.011435 | 0.011435 | 0.0 | 10.46 Comm | 0.0018685 | 0.0018685 | 0.0018685 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.04 Other | | 0.003774 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 26 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 : 59046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59046 -330.21023 -330.21023 319.84324 3.1642466 63.885141 892.48032 -330.21023 0 59078 -330.2199 -330.2199 102.91395 154.01164 51.16017 103.57003 -330.2199 0 Loop time of 0.103973 on 1 procs for 32 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.210232861 -330.219901672 -330.219901672 Force two-norm initial, final = 1.15033 0.24682 Force max component initial, final = 1.10694 0.191137 Final line search alpha, max atom move = 1.59817e-07 3.0547e-08 Iterations, force evaluations = 32 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070538 | 0.070538 | 0.070538 | 0.0 | 67.84 Neigh | 0.027729 | 0.027729 | 0.027729 | 0.0 | 26.67 Comm | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.05 Other | | 0.003773 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 28 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 : 59078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59078 -330.11731 -330.11731 388.75888 89.282949 80.041588 996.95211 -330.11731 0 59100 -330.12575 -330.12575 66.044552 102.89778 80.352446 14.883425 -330.12575 0 59149 -330.13089 -330.13089 74.932806 88.396247 78.603123 57.799046 -330.13089 0 Loop time of 0.258763 on 1 procs for 71 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.117307432 -330.130891722 -330.130891722 Force two-norm initial, final = 1.28178 0.167973 Force max component initial, final = 1.23681 0.109725 Final line search alpha, max atom move = 2.24426e-07 2.46253e-08 Iterations, force evaluations = 71 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13437 | 0.13437 | 0.13437 | 0.0 | 51.93 Neigh | 0.11123 | 0.11123 | 0.11123 | 0.0 | 42.98 Comm | 0.004998 | 0.004998 | 0.004998 | 0.0 | 1.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.04 Other | | 0.008043 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 80 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 : 59149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59149 -330.035 -330.035 350.12756 5.5336155 115.28857 929.56049 -330.035 0 59200 -330.04294 -330.04294 -15.765447 -32.15423 -21.774903 6.6327911 -330.04294 0 59227 -330.04485 -330.04485 18.841796 11.843833 22.225419 22.456138 -330.04485 0 Loop time of 0.245293 on 1 procs for 78 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.034996056 -330.044846328 -330.044846328 Force two-norm initial, final = 1.19878 0.0512555 Force max component initial, final = 1.1536 0.0278643 Final line search alpha, max atom move = 4.13088e-06 1.15104e-07 Iterations, force evaluations = 78 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17366 | 0.17366 | 0.17366 | 0.0 | 70.80 Neigh | 0.047863 | 0.047863 | 0.047863 | 0.0 | 19.51 Comm | 0.0045333 | 0.0045333 | 0.0045333 | 0.0 | 1.85 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Other | | 0.01912 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59227 -329.96108 -329.96108 289.54371 -40.201237 60.237021 848.59533 -329.96108 0 59256 -329.96639 -329.96639 -14.160746 -9.9101325 -6.2026944 -26.369411 -329.96639 0 Loop time of 0.0948939 on 1 procs for 29 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.961079151 -329.966389391 -329.966389391 Force two-norm initial, final = 1.09113 0.0424297 Force max component initial, final = 1.05354 0.0327303 Final line search alpha, max atom move = 5.13792e-06 1.68166e-07 Iterations, force evaluations = 29 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078817 | 0.078817 | 0.078817 | 0.0 | 83.06 Neigh | 0.010928 | 0.010928 | 0.010928 | 0.0 | 11.52 Comm | 0.0017939 | 0.0017939 | 0.0017939 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Other | | 0.003315 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3658 ave 3658 max 3658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 25 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 : 59256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59256 -329.89432 -329.89432 251.34546 -23.729746 29.971055 747.79508 -329.89432 0 59300 -329.90132 -329.90132 -206.32508 -343.47927 -235.21274 -40.283236 -329.90132 0 59329 -329.90205 -329.90205 4.4241198 8.7856198 0.3264709 4.1602688 -329.90205 0 Loop time of 0.258977 on 1 procs for 73 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.894319936 -329.902046206 -329.902046206 Force two-norm initial, final = 0.96461 0.0262768 Force max component initial, final = 0.928745 0.0109167 Final line search alpha, max atom move = 1.39775e-05 1.52588e-07 Iterations, force evaluations = 73 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1555 | 0.1555 | 0.1555 | 0.0 | 60.04 Neigh | 0.077664 | 0.077664 | 0.077664 | 0.0 | 29.99 Comm | 0.0048189 | 0.0048189 | 0.0048189 | 0.0 | 1.86 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Other | | 0.02086 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 69 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 : 59329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59329 -329.84676 -329.84676 237.71547 12.422604 30.966113 669.7577 -329.84676 0 59350 -329.85049 -329.85049 67.457411 6.8079635 82.472467 113.0918 -329.85049 0 Loop time of 0.091434 on 1 procs for 21 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.846757937 -329.850492057 -329.850492057 Force two-norm initial, final = 0.859385 0.179866 Force max component initial, final = 0.83211 0.140488 Final line search alpha, max atom move = 2.71532e-07 3.8147e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063023 | 0.063023 | 0.063023 | 0.0 | 68.93 Neigh | 0.023806 | 0.023806 | 0.023806 | 0.0 | 26.04 Comm | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.04 Other | | 0.002895 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 30 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 : 59350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59350 -329.80923 -329.80923 250.35177 -3.8240267 104.40588 650.47345 -329.80923 0 59364 -329.81199 -329.81199 63.520975 27.690756 68.683888 94.188282 -329.81199 0 Loop time of 0.0855169 on 1 procs for 14 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.809231987 -329.811990241 -329.811990241 Force two-norm initial, final = 0.834805 0.165058 Force max component initial, final = 0.808357 0.117031 Final line search alpha, max atom move = 2.81698e-07 3.29673e-08 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073178 | 0.073178 | 0.073178 | 0.0 | 85.57 Neigh | 0.0078588 | 0.0078588 | 0.0078588 | 0.0 | 9.19 Comm | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.05 Other | | 0.003039 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59364 -329.78223 -329.78223 191.55855 -3.2213356 80.007405 497.88958 -329.78223 0 59400 -329.78726 -329.78726 230.73107 153.31187 309.40354 229.4778 -329.78726 0 59455 -329.78951 -329.78951 21.295845 13.149232 -5.8705738 56.608877 -329.78951 0 Loop time of 0.299393 on 1 procs for 91 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.782233553 -329.789508784 -329.789508784 Force two-norm initial, final = 0.651945 0.078603 Force max component initial, final = 0.618881 0.07037 Final line search alpha, max atom move = 9.86846e-07 6.94444e-08 Iterations, force evaluations = 91 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15277 | 0.15277 | 0.15277 | 0.0 | 51.03 Neigh | 0.086705 | 0.086705 | 0.086705 | 0.0 | 28.96 Comm | 0.021396 | 0.021396 | 0.021396 | 0.0 | 7.15 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.05 Other | | 0.03837 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59455 -329.77202 -329.77202 87.574106 -29.170589 -5.7867822 297.67969 -329.77202 0 59477 -329.77254 -329.77254 48.332461 68.668736 -3.8616823 80.190328 -329.77254 0 Loop time of 0.119701 on 1 procs for 22 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.772016507 -329.772541903 -329.772541903 Force two-norm initial, final = 0.378746 0.132138 Force max component initial, final = 0.37011 0.0996915 Final line search alpha, max atom move = 3.8265e-07 3.8147e-08 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10426 | 0.10426 | 0.10426 | 0.0 | 87.10 Neigh | 0.010071 | 0.010071 | 0.010071 | 0.0 | 8.41 Comm | 0.001755 | 0.001755 | 0.001755 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.04 Other | | 0.003566 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59477 -329.76257 -329.76257 78.928924 33.439699 -8.4341896 211.78126 -329.76257 0 59488 -329.76267 -329.76267 10.926418 19.725003 -4.1031418 17.157393 -329.76267 0 Loop time of 0.0618 on 1 procs for 11 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.762568881 -329.762673773 -329.762673773 Force two-norm initial, final = 0.269519 0.037453 Force max component initial, final = 0.263328 0.0245285 Final line search alpha, max atom move = 6.23809e-06 1.53011e-07 Iterations, force evaluations = 11 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023251 | 0.023251 | 0.023251 | 0.0 | 37.62 Neigh | 0.022776 | 0.022776 | 0.022776 | 0.0 | 36.85 Comm | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.05 Other | | 0.01456 | | | 23.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 16 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 : 59488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59488 -329.75948 -329.75948 18.996216 7.8380026 -8.4105906 57.561237 -329.75948 0 59489 -329.75948 -329.75948 18.996216 7.8380026 -8.4105906 57.561237 -329.75948 0 Loop time of 0.031364 on 1 procs for 1 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.759483414 -329.759483414 -329.759483414 Force two-norm initial, final = 0.0751601 0.0751601 Force max component initial, final = 0.0715774 0.0715774 Final line search alpha, max atom move = 2.13179e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012169 | 0.012169 | 0.012169 | 0.0 | 38.80 Neigh | 0.017611 | 0.017611 | 0.017611 | 0.0 | 56.15 Comm | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.05 Other | | 0.001149 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 59489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59489 -329.7628 -329.7628 10.536349 26.295199 -10.201491 15.515339 -329.7628 0 59498 -329.7628 -329.7628 14.343217 10.794956 19.786071 12.448626 -329.7628 0 Loop time of 0.0657499 on 1 procs for 9 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.762797262 -329.762798571 -329.762798571 Force two-norm initial, final = 0.0439218 0.0366588 Force max component initial, final = 0.0326981 0.0246048 Final line search alpha, max atom move = 5.79315e-06 1.42539e-07 Iterations, force evaluations = 9 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061851 | 0.061851 | 0.061851 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.06 Other | | 0.002957 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 59498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59498 -329.7726 -329.7726 -15.263811 52.281504 18.412778 -116.48571 -329.7726 0 59500 -329.77261 -329.77261 24.289791 30.333737 21.918222 20.617415 -329.77261 0 59501 -329.77261 -329.77261 24.289791 30.333737 21.918222 20.617415 -329.77261 0 Loop time of 0.0301428 on 1 procs for 3 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.772595255 -329.772614815 -329.772614815 Force two-norm initial, final = 0.167025 0.0700689 Force max component initial, final = 0.144849 0.0377162 Final line search alpha, max atom move = 2.02284e-06 7.62939e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027503 | 0.027503 | 0.027503 | 0.0 | 91.24 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 2.40 Comm | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 1.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.05 Other | | 0.001374 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59501 -329.7889 -329.7889 -36.102449 78.179771 16.932423 -203.41954 -329.7889 0 59529 -329.78986 -329.78986 12.234579 14.830985 17.211808 4.6609443 -329.78986 0 Loop time of 0.116038 on 1 procs for 28 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.788899106 -329.789857959 -329.789857959 Force two-norm initial, final = 0.293007 0.0422246 Force max component initial, final = 0.252941 0.0214003 Final line search alpha, max atom move = 6.36797e-06 1.36276e-07 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082864 | 0.082864 | 0.082864 | 0.0 | 71.41 Neigh | 0.011056 | 0.011056 | 0.011056 | 0.0 | 9.53 Comm | 0.0020065 | 0.0020065 | 0.0020065 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.04 Other | | 0.02007 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59529 -329.81445 -329.81445 -96.397088 49.72787 2.8896603 -341.80879 -329.81445 0 59538 -329.81516 -329.81516 9.9948772 -1.3739959 -19.459009 50.817637 -329.81516 0 Loop time of 0.0621231 on 1 procs for 9 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.814445713 -329.815156045 -329.815156045 Force two-norm initial, final = 0.439208 0.0756579 Force max component initial, final = 0.424977 0.0631931 Final line search alpha, max atom move = 1.24908e-06 7.8933e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053665 | 0.053665 | 0.053665 | 0.0 | 86.39 Neigh | 0.0052273 | 0.0052273 | 0.0052273 | 0.0 | 8.41 Comm | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.04 Other | | 0.002157 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59538 -329.84811 -329.84811 -147.81098 7.5307655 -43.534319 -407.42938 -329.84811 0 59548 -329.8499 -329.8499 41.131025 46.2257 45.962543 31.204833 -329.8499 0 Loop time of 0.0489731 on 1 procs for 10 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.848112535 -329.849900024 -329.849900024 Force two-norm initial, final = 0.530343 0.112896 Force max component initial, final = 0.506488 0.0574466 Final line search alpha, max atom move = 8.93156e-07 5.13088e-08 Iterations, force evaluations = 10 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03518 | 0.03518 | 0.03518 | 0.0 | 71.83 Neigh | 0.010961 | 0.010961 | 0.010961 | 0.0 | 22.38 Comm | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.05 Other | | 0.00174 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 16 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 : 59548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59548 -329.89196 -329.89196 -161.44404 28.970191 13.393289 -526.69561 -329.89196 0 59600 -329.89982 -329.89982 -105.35367 -61.13185 -108.09552 -146.83365 -329.89982 0 59627 -329.90002 -329.90002 1.3764789 4.5507065 -11.717457 11.296187 -329.90002 0 Loop time of 0.250781 on 1 procs for 79 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.891959416 -329.900021513 -329.900021513 Force two-norm initial, final = 0.688766 0.025941 Force max component initial, final = 0.654591 0.0145578 Final line search alpha, max atom move = 1.10175e-05 1.60392e-07 Iterations, force evaluations = 79 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19315 | 0.19315 | 0.19315 | 0.0 | 77.02 Neigh | 0.029808 | 0.029808 | 0.029808 | 0.0 | 11.89 Comm | 0.020124 | 0.020124 | 0.020124 | 0.0 | 8.02 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.04 Other | | 0.007586 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 59627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59627 -329.95704 -329.95704 -240.92677 -8.8597616 -51.159585 -662.76097 -329.95704 0 59680 -329.96278 -329.96278 43.784138 80.672286 26.38042 24.299708 -329.96278 0 Loop time of 0.196827 on 1 procs for 53 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.957041076 -329.962779295 -329.962779295 Force two-norm initial, final = 0.852518 0.111622 Force max component initial, final = 0.823433 0.100181 Final line search alpha, max atom move = 5.8502e-07 5.8608e-08 Iterations, force evaluations = 53 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11838 | 0.11838 | 0.11838 | 0.0 | 60.15 Neigh | 0.05582 | 0.05582 | 0.05582 | 0.0 | 28.36 Comm | 0.016079 | 0.016079 | 0.016079 | 0.0 | 8.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.04 Other | | 0.006469 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 59680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59680 -330.03186 -330.03186 -210.32498 101.57497 -15.586984 -716.96293 -330.03186 0 59700 -330.03691 -330.03691 13.002981 -32.198289 27.472083 43.735149 -330.03691 0 59724 -330.03761 -330.03761 31.297546 36.919928 17.237735 39.734975 -330.03761 0 Loop time of 0.150831 on 1 procs for 44 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.031861868 -330.037608196 -330.037608196 Force two-norm initial, final = 0.930677 0.0846605 Force max component initial, final = 0.890405 0.0493598 Final line search alpha, max atom move = 1.06988e-06 5.28093e-08 Iterations, force evaluations = 44 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095836 | 0.095836 | 0.095836 | 0.0 | 63.54 Neigh | 0.03196 | 0.03196 | 0.03196 | 0.0 | 21.19 Comm | 0.0024128 | 0.0024128 | 0.0024128 | 0.0 | 1.60 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Other | | 0.02054 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 59724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59724 -330.11363 -330.11363 -224.52261 81.587949 -24.273585 -730.88219 -330.11363 0 59742 -330.12002 -330.12002 30.194422 -0.57189043 23.249575 67.90558 -330.12002 0 Loop time of 0.085439 on 1 procs for 18 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.113626229 -330.120019834 -330.120019834 Force two-norm initial, final = 0.949615 0.114205 Force max component initial, final = 0.907368 0.0843267 Final line search alpha, max atom move = 8.07993e-07 6.81354e-08 Iterations, force evaluations = 18 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068897 | 0.068897 | 0.068897 | 0.0 | 80.64 Neigh | 0.011484 | 0.011484 | 0.011484 | 0.0 | 13.44 Comm | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.05 Other | | 0.003265 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59742 -330.19953 -330.19953 -235.54388 28.20749 -14.179974 -720.65914 -330.19953 0 59800 -330.2127 -330.2127 72.872542 44.13808 169.6637 4.8158471 -330.2127 0 59810 -330.21313 -330.21313 63.835882 103.34043 35.964378 52.202834 -330.21313 0 Loop time of 0.20585 on 1 procs for 68 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.199530403 -330.213132305 -330.213132305 Force two-norm initial, final = 0.928331 0.152808 Force max component initial, final = 0.894348 0.128163 Final line search alpha, max atom move = 2.97644e-07 3.8147e-08 Iterations, force evaluations = 68 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13939 | 0.13939 | 0.13939 | 0.0 | 67.71 Neigh | 0.042836 | 0.042836 | 0.042836 | 0.0 | 20.81 Comm | 0.0039492 | 0.0039492 | 0.0039492 | 0.0 | 1.92 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.04 Other | | 0.01958 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 59810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59810 -330.29475 -330.29475 -221.6137 78.675199 10.320172 -753.83648 -330.29475 0 59859 -330.30314 -330.30314 29.142236 51.19451 -3.2267631 39.45896 -330.30314 0 Loop time of 0.192139 on 1 procs for 49 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.294749275 -330.303138861 -330.303138861 Force two-norm initial, final = 0.979307 0.0947676 Force max component initial, final = 0.935118 0.0634644 Final line search alpha, max atom move = 1.29857e-06 8.24133e-08 Iterations, force evaluations = 49 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12699 | 0.12699 | 0.12699 | 0.0 | 66.09 Neigh | 0.039297 | 0.039297 | 0.039297 | 0.0 | 20.45 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 10.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Other | | 0.006199 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59859 -330.38023 -330.38023 -268.52844 -54.275758 -12.323224 -738.98634 -330.38023 0 59898 -330.39032 -330.39032 79.526311 105.30526 65.985271 67.288402 -330.39032 0 Loop time of 0.141148 on 1 procs for 39 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.380234717 -330.390319973 -330.390319973 Force two-norm initial, final = 0.954064 0.192914 Force max component initial, final = 0.916384 0.130502 Final line search alpha, max atom move = 2.42154e-07 3.16016e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10258 | 0.10258 | 0.10258 | 0.0 | 72.67 Neigh | 0.031019 | 0.031019 | 0.031019 | 0.0 | 21.98 Comm | 0.0024657 | 0.0024657 | 0.0024657 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Other | | 0.005022 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 35 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 : 59898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59898 -330.46013 -330.46013 -221.53578 -90.534153 84.269436 -658.34264 -330.46013 0 59900 -330.46044 -330.46044 -85.755776 -116.43045 -130.95699 -9.8798936 -330.46044 0 59946 -330.47057 -330.47057 27.351782 1.0236851 38.420032 42.611628 -330.47057 0 Loop time of 0.150306 on 1 procs for 48 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.460127607 -330.47057146 -330.47057146 Force two-norm initial, final = 0.865804 0.0919058 Force max component initial, final = 0.816031 0.0528351 Final line search alpha, max atom move = 8.61371e-07 4.55107e-08 Iterations, force evaluations = 48 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10213 | 0.10213 | 0.10213 | 0.0 | 67.95 Neigh | 0.027467 | 0.027467 | 0.027467 | 0.0 | 18.27 Comm | 0.014813 | 0.014813 | 0.014813 | 0.0 | 9.86 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.05 Other | | 0.005807 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 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 : 59946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59946 -330.52815 -330.52815 -252.91447 -277.61012 94.85055 -575.98385 -330.52815 0 59976 -330.53196 -330.53196 29.883028 -37.096309 68.06089 58.684504 -330.53196 0 Loop time of 0.102366 on 1 procs for 30 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.528152449 -330.531961715 -330.531961715 Force two-norm initial, final = 0.833847 0.123788 Force max component initial, final = 0.71372 0.084293 Final line search alpha, max atom move = 4.31172e-07 3.63448e-08 Iterations, force evaluations = 30 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077675 | 0.077675 | 0.077675 | 0.0 | 75.88 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 11.36 Comm | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.03 Other | | 0.01116 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 59976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59976 -330.56973 -330.56973 -184.25124 -352.16547 169.459 -370.04724 -330.56973 0 60000 -330.57166 -330.57166 -65.111134 -3.0824412 -231.73585 39.484894 -330.57166 0 60005 -330.57185 -330.57185 12.282922 18.160053 25.054215 -6.3655021 -330.57185 0 Loop time of 0.115458 on 1 procs for 29 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.569729599 -330.571853733 -330.571853733 Force two-norm initial, final = 0.680823 0.0597436 Force max component initial, final = 0.4584 0.0310188 Final line search alpha, max atom move = 2.84723e-06 8.83175e-08 Iterations, force evaluations = 29 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085207 | 0.085207 | 0.085207 | 0.0 | 73.80 Neigh | 0.02361 | 0.02361 | 0.02361 | 0.0 | 20.45 Comm | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 1.86 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.01 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.05 Other | | 0.004433 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 60005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60005 -330.5884 -330.5884 -94.099148 -263.14329 184.54236 -203.69651 -330.5884 0 60010 -330.58856 -330.58856 62.129404 73.418125 98.503848 14.466238 -330.58856 0 Loop time of 0.0502381 on 1 procs for 5 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.588398795 -330.588557853 -330.588557853 Force two-norm initial, final = 0.47564 0.165501 Force max component initial, final = 0.325904 0.121945 Final line search alpha, max atom move = 4.11338e-07 5.01605e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02982 | 0.02982 | 0.02982 | 0.0 | 59.36 Neigh | 0.017857 | 0.017857 | 0.017857 | 0.0 | 35.54 Comm | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Other | | 0.001813 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 60010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60010 -330.58541 -330.58541 85.873698 -108.40347 310.05187 55.972689 -330.58541 0 60026 -330.58621 -330.58621 45.701499 23.502417 107.21412 6.3879664 -330.58621 0 Loop time of 0.0641291 on 1 procs for 16 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.585408966 -330.586211649 -330.586211649 Force two-norm initial, final = 0.416023 0.142508 Force max component initial, final = 0.383942 0.132736 Final line search alpha, max atom move = 5.13661e-07 6.81814e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043373 | 0.043373 | 0.043373 | 0.0 | 67.63 Neigh | 0.004288 | 0.004288 | 0.004288 | 0.0 | 6.69 Comm | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.06 Other | | 0.01526 | | | 23.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 60026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60026 -330.56784 -330.56784 181.88806 -67.481081 364.29893 248.84634 -330.56784 0 60040 -330.56833 -330.56833 70.876013 -6.2866443 169.09065 49.82403 -330.56833 0 Loop time of 0.0617909 on 1 procs for 14 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.567839018 -330.568333913 -330.568333913 Force two-norm initial, final = 0.557098 0.219916 Force max component initial, final = 0.451132 0.209383 Final line search alpha, max atom move = 1.93187e-07 4.04501e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055526 | 0.055526 | 0.055526 | 0.0 | 89.86 Neigh | 0.002871 | 0.002871 | 0.002871 | 0.0 | 4.65 Comm | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.05 Other | | 0.002402 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 8 Dangerous builds = 7 All done Total wall time: 0:03:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08964 4.08964 4.08964 Created orthogonal box = (0 0 0) to (5.00877 2.89181 136.947) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67836 5.78363 7.08347 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.46933 -329.46933 3068.8768 -108.14086 -108.14086 9422.9122 -329.46933 0 100 -330.17112 -330.17112 -92.774079 -94.005178 -83.220955 -101.0961 -330.17112 0 180 -330.17815 -330.17815 57.218092 72.284524 85.99927 13.370482 -330.17815 0 Loop time of 0.48705 on 1 procs for 180 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.469326478 -330.178152692 -330.178152692 Force two-norm initial, final = 12.6315 0.14292 Force max component initial, final = 11.6662 0.106764 Final line search alpha, max atom move = 3.92681e-07 4.1924e-08 Iterations, force evaluations = 180 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31741 | 0.31741 | 0.31741 | 0.0 | 65.17 Neigh | 0.11854 | 0.11854 | 0.11854 | 0.0 | 24.34 Comm | 0.0098233 | 0.0098233 | 0.0098233 | 0.0 | 2.02 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04126 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 170 Dangerous builds = 116 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 -330.34582 -330.34582 -761.61805 14.214281 -42.526851 -2256.5416 -330.34582 0 200 -330.54982 -330.54982 33.026282 -61.271082 -305.04242 465.39235 -330.54982 0 300 -330.58896 -330.58896 -137.13998 36.249534 -348.80753 -98.861933 -330.58896 0 331 -330.59083 -330.59083 18.182741 9.9590775 65.387305 -20.798159 -330.59083 0 Loop time of 0.204698 on 1 procs for 151 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.345822929 -330.59083486 -330.59083486 Force two-norm initial, final = 3.00357 0.0965683 Force max component initial, final = 2.79942 0.0809351 Final line search alpha, max atom move = 9.70854e-07 7.85761e-08 Iterations, force evaluations = 151 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12417 | 0.12417 | 0.12417 | 0.0 | 60.66 Neigh | 0.060879 | 0.060879 | 0.060879 | 0.0 | 29.74 Comm | 0.007127 | 0.007127 | 0.007127 | 0.0 | 3.48 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01248 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331 -330.59058 -330.59058 19.938396 -23.992571 101.66053 -17.852768 -330.59058 0 332 -330.59058 -330.59058 19.938396 -23.992571 101.66053 -17.852768 -330.59058 0 Loop time of 0.0170119 on 1 procs for 1 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.590578058 -330.590578058 -330.590578058 Force two-norm initial, final = 0.138469 0.138469 Force max component initial, final = 0.125892 0.125892 Final line search alpha, max atom move = 6.06029e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014974 | 0.014974 | 0.014974 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001537 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332 -330.58981 -330.58981 25.634755 -54.6304 139.52869 -7.9940266 -330.58981 0 347 -330.5901 -330.5901 52.617681 32.268814 108.23374 17.35049 -330.5901 0 Loop time of 0.0298889 on 1 procs for 15 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.589814744 -330.590099247 -330.590099247 Force two-norm initial, final = 0.191034 0.143629 Force max component initial, final = 0.172786 0.134018 Final line search alpha, max atom move = 4.69114e-07 6.28697e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023152 | 0.023152 | 0.023152 | 0.0 | 77.46 Neigh | 0.0035686 | 0.0035686 | 0.0035686 | 0.0 | 11.94 Comm | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.09 Other | | 0.002175 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347 -330.58886 -330.58886 60.876142 3.9433578 146.45125 32.233821 -330.58886 0 348 -330.58886 -330.58886 60.876142 3.9433578 146.45125 32.233821 -330.58886 0 Loop time of 0.0178652 on 1 procs for 1 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.588859567 -330.588859567 -330.588859567 Force two-norm initial, final = 0.187528 0.187528 Force max component initial, final = 0.181353 0.181353 Final line search alpha, max atom move = 2.10346e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015687 | 0.015687 | 0.015687 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001681 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348 -330.58716 -330.58716 73.03224 -21.121102 186.49106 53.726757 -330.58716 0 360 -330.58724 -330.58724 2.3794538 5.3301265 -5.5564006 7.3646357 -330.58724 0 Loop time of 0.0249009 on 1 procs for 12 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 = -330.587157834 -330.587239138 -330.587239138 Force two-norm initial, final = 0.243436 0.0251109 Force max component initial, final = 0.230935 0.00912044 Final line search alpha, max atom move = 1.52588e-05 1.39167e-07 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021518 | 0.021518 | 0.021518 | 0.0 | 86.41 Neigh | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 2.83 Comm | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.001947 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360 -330.58513 -330.58513 17.391202 -17.045078 35.151185 34.067499 -330.58513 0 361 -330.58513 -330.58513 17.391202 -17.045078 35.151185 34.067499 -330.58513 0 Loop time of 0.015795 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.585130663 -330.585130663 -330.585130663 Force two-norm initial, final = 0.067249 0.067249 Force max component initial, final = 0.0435313 0.0435313 Final line search alpha, max atom move = 1.75262e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012934 | 0.012934 | 0.012934 | 0.0 | 81.89 Neigh | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 6.53 Comm | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.08 Other | | 0.001329 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361 -330.58261 -330.58261 35.542246 -36.543716 77.223271 65.947183 -330.58261 0 373 -330.5827 -330.5827 14.622823 35.735016 -0.68400237 8.8174549 -330.5827 0 Loop time of 0.032047 on 1 procs for 12 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 = -330.582608302 -330.582696107 -330.582696107 Force two-norm initial, final = 0.135648 0.0531193 Force max component initial, final = 0.0956335 0.0442604 Final line search alpha, max atom move = 3.44751e-06 1.52588e-07 Iterations, force evaluations = 12 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024808 | 0.024808 | 0.024808 | 0.0 | 77.41 Neigh | 0.00354 | 0.00354 | 0.00354 | 0.0 | 11.05 Comm | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002634 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 10 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 : 373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373 -330.57983 -330.57983 35.292161 18.630855 41.719041 45.526586 -330.57983 0 375 -330.57983 -330.57983 26.449638 10.831543 32.638072 35.879299 -330.57983 0 Loop time of 0.019069 on 1 procs for 2 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.57983202 -330.579832427 -330.579832427 Force two-norm initial, final = 0.0837127 0.0664437 Force max component initial, final = 0.0563814 0.0444341 Final line search alpha, max atom move = 1.71701e-06 7.62939e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014797 | 0.014797 | 0.014797 | 0.0 | 77.60 Neigh | 0.002125 | 0.002125 | 0.002125 | 0.0 | 11.14 Comm | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001523 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375 -330.5766 -330.5766 50.055221 -4.0677509 76.333431 77.899984 -330.5766 0 379 -330.57661 -330.57661 18.112754 19.836546 17.498166 17.00355 -330.57661 0 Loop time of 0.0177422 on 1 procs for 4 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.576602468 -330.576613732 -330.576613732 Force two-norm initial, final = 0.138239 0.0482639 Force max component initial, final = 0.0964743 0.0245687 Final line search alpha, max atom move = 3.56748e-06 8.76483e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014395 | 0.014395 | 0.014395 | 0.0 | 81.13 Neigh | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 8.07 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001368 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379 -330.57305 -330.57305 43.311434 6.5844122 61.315353 62.034535 -330.57305 0 382 -330.57305 -330.57305 19.889806 -11.298873 35.845224 35.123068 -330.57305 0 Loop time of 0.0203321 on 1 procs for 3 steps with 116 atoms 118.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.573047512 -330.573049088 -330.573049088 Force two-norm initial, final = 0.114798 0.0741418 Force max component initial, final = 0.0768283 0.044394 Final line search alpha, max atom move = 1.71857e-06 7.62939e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016047 | 0.016047 | 0.016047 | 0.0 | 78.93 Neigh | 0.0021524 | 0.0021524 | 0.0021524 | 0.0 | 10.59 Comm | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001485 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382 -330.56916 -330.56916 47.846191 -23.039173 80.888144 85.689603 -330.56916 0 383 -330.56916 -330.56916 47.846191 -23.039173 80.888144 85.689603 -330.56916 0 Loop time of 0.018465 on 1 procs for 1 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.569158369 -330.569158369 -330.569158369 Force two-norm initial, final = 0.157324 0.157324 Force max component initial, final = 0.106127 0.106127 Final line search alpha, max atom move = 3.59447e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015386 | 0.015386 | 0.015386 | 0.0 | 83.32 Neigh | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 5.59 Comm | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.00147 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383 -330.56496 -330.56496 77.358745 -33.319837 125.89632 139.49975 -330.56496 0 384 -330.56496 -330.56496 77.358745 -33.319837 125.89632 139.49975 -330.56496 0 Loop time of 0.0170512 on 1 procs for 1 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.564963196 -330.564963196 -330.564963196 Force two-norm initial, final = 0.245681 0.245681 Force max component initial, final = 0.172771 0.172771 Final line search alpha, max atom move = 1.10397e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014511 | 0.014511 | 0.014511 | 0.0 | 85.10 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 4.26 Comm | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001309 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384 -330.56048 -330.56048 108.98184 -42.566161 171.9126 197.59909 -330.56048 0 387 -330.56049 -330.56049 62.411027 -71.489823 120.21813 138.50478 -330.56049 0 Loop time of 0.0262551 on 1 procs for 3 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.560481603 -330.560487387 -330.560487387 Force two-norm initial, final = 0.339352 0.258003 Force max component initial, final = 0.244727 0.171542 Final line search alpha, max atom move = 1.11189e-07 1.90735e-08 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019999 | 0.019999 | 0.019999 | 0.0 | 76.17 Neigh | 0.003309 | 0.003309 | 0.003309 | 0.0 | 12.60 Comm | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.002097 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387 -330.55574 -330.55574 94.655042 -80.457625 166.0504 198.37235 -330.55574 0 400 -330.55654 -330.55654 157.29622 174.29841 166.46493 131.12532 -330.55654 0 405 -330.5566 -330.5566 28.695392 30.294839 39.885636 15.9057 -330.5566 0 Loop time of 0.0504189 on 1 procs for 18 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.555744509 -330.556602214 -330.556602214 Force two-norm initial, final = 0.350951 0.072226 Force max component initial, final = 0.245696 0.0493988 Final line search alpha, max atom move = 1.61292e-06 7.96764e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038964 | 0.038964 | 0.038964 | 0.0 | 77.28 Neigh | 0.0079072 | 0.0079072 | 0.0079072 | 0.0 | 15.68 Comm | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 2.52 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.07 Other | | 0.002228 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405 -330.55188 -330.55188 62.379304 23.307384 84.918126 78.912401 -330.55188 0 406 -330.55188 -330.55188 62.379304 23.307384 84.918126 78.912401 -330.55188 0 Loop time of 0.0206831 on 1 procs for 1 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.551875125 -330.551875125 -330.551875125 Force two-norm initial, final = 0.153202 0.153202 Force max component initial, final = 0.105183 0.105183 Final line search alpha, max atom move = 3.62673e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017421 | 0.017421 | 0.017421 | 0.0 | 84.23 Neigh | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 3.42 Comm | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001877 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406 -330.54693 -330.54693 95.946098 15.917594 129.36073 142.55997 -330.54693 0 433 -330.54759 -330.54759 30.867532 35.362751 34.328489 22.911355 -330.54759 0 Loop time of 0.0538681 on 1 procs for 27 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.546930909 -330.54758616 -330.54758616 Force two-norm initial, final = 0.247192 0.0793883 Force max component initial, final = 0.17658 0.0438076 Final line search alpha, max atom move = 1.40248e-06 6.14391e-08 Iterations, force evaluations = 27 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038392 | 0.038392 | 0.038392 | 0.0 | 71.27 Neigh | 0.0098524 | 0.0098524 | 0.0098524 | 0.0 | 18.29 Comm | 0.0018144 | 0.0018144 | 0.0018144 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003768 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 23 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 : 433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433 -330.54262 -330.54262 64.993975 28.817419 78.056122 88.108383 -330.54262 0 443 -330.54278 -330.54278 2.2556575 9.0259639 -2.9640793 0.705088 -330.54278 0 Loop time of 0.0292869 on 1 procs for 10 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.542615004 -330.542782647 -330.542782647 Force two-norm initial, final = 0.160278 0.026388 Force max component initial, final = 0.109141 0.0111816 Final line search alpha, max atom move = 1.36464e-05 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022045 | 0.022045 | 0.022045 | 0.0 | 75.27 Neigh | 0.0040925 | 0.0040925 | 0.0040925 | 0.0 | 13.97 Comm | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002149 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443 -330.53774 -330.53774 36.789618 2.8507632 40.151612 67.366479 -330.53774 0 444 -330.53774 -330.53774 36.789618 2.8507632 40.151612 67.366479 -330.53774 0 Loop time of 0.0180821 on 1 procs for 1 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.537741078 -330.537741078 -330.537741078 Force two-norm initial, final = 0.101829 0.101829 Force max component initial, final = 0.0834531 0.0834531 Final line search alpha, max atom move = 9.14214e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014846 | 0.014846 | 0.014846 | 0.0 | 82.10 Neigh | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 6.12 Comm | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001576 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444 -330.53254 -330.53254 72.115454 -3.8412058 83.442997 136.74457 -330.53254 0 460 -330.53286 -330.53286 59.811851 -15.897902 138.18514 57.148312 -330.53286 0 Loop time of 0.044431 on 1 procs for 16 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.532542843 -330.532863708 -330.532863708 Force two-norm initial, final = 0.203962 0.188571 Force max component initial, final = 0.169398 0.171201 Final line search alpha, max atom move = 2.2282e-07 3.8147e-08 Iterations, force evaluations = 16 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030891 | 0.030891 | 0.030891 | 0.0 | 69.53 Neigh | 0.0088904 | 0.0088904 | 0.0088904 | 0.0 | 20.01 Comm | 0.001544 | 0.001544 | 0.001544 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003067 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460 -330.52764 -330.52764 95.489633 -22.186286 180.93567 127.71951 -330.52764 0 478 -330.52789 -330.52789 19.676145 4.2994789 28.541859 26.187096 -330.52789 0 Loop time of 0.0330379 on 1 procs for 18 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.527637185 -330.527890264 -330.527890264 Force two-norm initial, final = 0.27964 0.0541138 Force max component initial, final = 0.224145 0.035356 Final line search alpha, max atom move = 2.37272e-06 8.389e-08 Iterations, force evaluations = 18 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024244 | 0.024244 | 0.024244 | 0.0 | 73.38 Neigh | 0.005379 | 0.005379 | 0.005379 | 0.0 | 16.28 Comm | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002275 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478 -330.52265 -330.52265 54.777605 -2.4297941 70.049575 96.713035 -330.52265 0 500 -330.52315 -330.52315 -64.336255 22.644637 -57.99791 -157.65549 -330.52315 0 513 -330.52349 -330.52349 21.933404 0.4820256 10.113083 55.205104 -330.52349 0 Loop time of 0.0604019 on 1 procs for 35 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.522651356 -330.523489647 -330.523489647 Force two-norm initial, final = 0.15329 0.0752014 Force max component initial, final = 0.119818 0.0683945 Final line search alpha, max atom move = 1.36767e-06 9.35412e-08 Iterations, force evaluations = 35 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039536 | 0.039536 | 0.039536 | 0.0 | 65.45 Neigh | 0.014641 | 0.014641 | 0.014641 | 0.0 | 24.24 Comm | 0.0022097 | 0.0022097 | 0.0022097 | 0.0 | 3.66 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.03 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.07 Other | | 0.003956 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513 -330.51838 -330.51838 56.12583 -5.9647134 49.937108 124.4051 -330.51838 0 514 -330.51838 -330.51838 56.12583 -5.9647134 49.937108 124.4051 -330.51838 0 Loop time of 0.015347 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.518376809 -330.518376809 -330.518376809 Force two-norm initial, final = 0.170552 0.170552 Force max component initial, final = 0.154131 0.154131 Final line search alpha, max atom move = 2.47497e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012993 | 0.012993 | 0.012993 | 0.0 | 84.66 Neigh | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 4.59 Comm | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.09 Other | | 0.001196 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514 -330.51319 -330.51319 90.516928 -13.193682 89.605205 195.13926 -330.51319 0 523 -330.51336 -330.51336 3.6059663 20.401355 -3.510954 -6.0725022 -330.51336 0 Loop time of 0.0298672 on 1 procs for 9 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.513185355 -330.513364445 -330.513364445 Force two-norm initial, final = 0.27207 0.0335279 Force max component initial, final = 0.241766 0.0252809 Final line search alpha, max atom move = 6.39382e-06 1.61642e-07 Iterations, force evaluations = 9 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023432 | 0.023432 | 0.023432 | 0.0 | 78.46 Neigh | 0.0042496 | 0.0042496 | 0.0042496 | 0.0 | 14.23 Comm | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.001384 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523 -330.50823 -330.50823 37.600574 13.114409 35.032905 64.654407 -330.50823 0 524 -330.50823 -330.50823 37.600574 13.114409 35.032905 64.654407 -330.50823 0 Loop time of 0.0392952 on 1 procs for 1 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.508234059 -330.508234059 -330.508234059 Force two-norm initial, final = 0.0966089 0.0966089 Force max component initial, final = 0.08011 0.08011 Final line search alpha, max atom move = 9.52365e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036985 | 0.036985 | 0.036985 | 0.0 | 94.12 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 1.82 Comm | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.05 Other | | 0.00115 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524 -330.50306 -330.50306 70.503409 5.1826417 72.418679 133.90891 -330.50306 0 525 -330.50306 -330.50306 70.503409 5.1826417 72.418679 133.90891 -330.50306 0 Loop time of 0.0139771 on 1 procs for 1 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.503063339 -330.503063339 -330.503063339 Force two-norm initial, final = 0.19386 0.19386 Force max component initial, final = 0.16592 0.16592 Final line search alpha, max atom move = 2.29912e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011842 | 0.011842 | 0.011842 | 0.0 | 84.73 Neigh | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 5.06 Comm | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.09 Other | | 0.001029 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525 -330.49787 -330.49787 102.72039 -3.8071264 108.87892 203.08939 -330.49787 0 534 -330.49819 -330.49819 4.5378796 18.512722 8.4362393 -13.335323 -330.49819 0 Loop time of 0.0585258 on 1 procs for 9 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.497873315 -330.498191988 -330.498191988 Force two-norm initial, final = 0.292426 0.0450807 Force max component initial, final = 0.251638 0.0229424 Final line search alpha, max atom move = 3.46072e-06 7.93972e-08 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048672 | 0.048672 | 0.048672 | 0.0 | 83.16 Neigh | 0.0066452 | 0.0066452 | 0.0066452 | 0.0 | 11.35 Comm | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.05 Other | | 0.002096 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534 -330.4932 -330.4932 35.970286 9.9931977 43.290103 54.627558 -330.4932 0 535 -330.4932 -330.4932 35.970286 9.9931977 43.290103 54.627558 -330.4932 0 Loop time of 0.0272231 on 1 procs for 1 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.493200161 -330.493200161 -330.493200161 Force two-norm initial, final = 0.0931158 0.0931158 Force max component initial, final = 0.0676929 0.0676929 Final line search alpha, max atom move = 1.12706e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024874 | 0.024874 | 0.024874 | 0.0 | 91.37 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 2.70 Comm | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.06 Other | | 0.001174 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535 -330.48823 -330.48823 66.451545 0.89229707 77.277121 121.18522 -330.48823 0 536 -330.48823 -330.48823 66.451545 0.89229707 77.277121 121.18522 -330.48823 0 Loop time of 0.031384 on 1 procs for 1 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.48822589 -330.48822589 -330.48822589 Force two-norm initial, final = 0.18292 0.18292 Force max component initial, final = 0.150169 0.150169 Final line search alpha, max atom move = 2.54026e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029041 | 0.029041 | 0.029041 | 0.0 | 92.53 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 2.25 Comm | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.11 Other | | 0.001175 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536 -330.48329 -330.48329 96.549748 -8.7796587 110.49836 187.93054 -330.48329 0 540 -330.48329 -330.48329 64.68164 -30.762865 78.469505 146.33828 -330.48329 0 Loop time of 0.0699182 on 1 procs for 4 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.48328739 -330.483290435 -330.483290435 Force two-norm initial, final = 0.276131 0.216648 Force max component initial, final = 0.232878 0.18134 Final line search alpha, max atom move = 2.10361e-07 3.8147e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034375 | 0.034375 | 0.034375 | 0.0 | 49.16 Neigh | 0.0039308 | 0.0039308 | 0.0039308 | 0.0 | 5.62 Comm | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.028376 | 0.028376 | 0.028376 | 0.0 | 40.58 Other | | 0.002281 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540 -330.47841 -330.47841 93.977717 -40.737246 110.73851 211.93188 -330.47841 0 541 -330.47841 -330.47841 93.977717 -40.737246 110.73851 211.93188 -330.47841 0 Loop time of 0.0178421 on 1 procs for 1 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.478409523 -330.478409523 -330.478409523 Force two-norm initial, final = 0.309138 0.309138 Force max component initial, final = 0.262628 0.262628 Final line search alpha, max atom move = 7.26254e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01515 | 0.01515 | 0.01515 | 0.0 | 84.91 Neigh | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 3.95 Comm | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.001453 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541 -330.4736 -330.4736 122.14226 -51.248984 141.87036 275.80541 -330.4736 0 555 -330.47455 -330.47455 51.029705 50.186849 73.20419 29.698075 -330.47455 0 Loop time of 0.0309319 on 1 procs for 14 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.473604546 -330.474547391 -330.474547391 Force two-norm initial, final = 0.399538 0.121604 Force max component initial, final = 0.341781 0.0907214 Final line search alpha, max atom move = 7.03691e-07 6.38398e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021061 | 0.021061 | 0.021061 | 0.0 | 68.09 Neigh | 0.0067248 | 0.0067248 | 0.0067248 | 0.0 | 21.74 Comm | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.001976 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 16 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 : 555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555 -330.47006 -330.47006 78.232254 40.534942 102.50233 91.659486 -330.47006 0 557 -330.47006 -330.47006 -18.465565 -45.140214 -0.53681882 -9.7196637 -330.47006 0 Loop time of 0.0182621 on 1 procs for 2 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.470060527 -330.470062671 -330.470062671 Force two-norm initial, final = 0.184201 0.0750334 Force max component initial, final = 0.127032 0.0559468 Final line search alpha, max atom move = 1.70324e-06 9.52907e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015452 | 0.015452 | 0.015452 | 0.0 | 84.61 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 4.09 Comm | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001528 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557 -330.46569 -330.46569 7.689726 -55.112831 27.653898 50.528111 -330.46569 0 600 -330.46701 -330.46701 118.50264 118.68817 129.40413 107.41562 -330.46701 0 611 -330.4671 -330.4671 45.415422 24.89794 72.937276 38.411052 -330.4671 0 Loop time of 0.0944419 on 1 procs for 54 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.465686445 -330.467102243 -330.467102243 Force two-norm initial, final = 0.116905 0.109856 Force max component initial, final = 0.0683079 0.0904026 Final line search alpha, max atom move = 5.81778e-07 5.25942e-08 Iterations, force evaluations = 54 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06538 | 0.06538 | 0.06538 | 0.0 | 69.23 Neigh | 0.018935 | 0.018935 | 0.018935 | 0.0 | 20.05 Comm | 0.0033414 | 0.0033414 | 0.0033414 | 0.0 | 3.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.08 Other | | 0.006687 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611 -330.46309 -330.46309 70.079511 15.779516 99.101719 95.357297 -330.46309 0 644 -330.46367 -330.46367 17.69991 23.477587 19.933764 9.6883781 -330.46367 0 Loop time of 0.0659971 on 1 procs for 33 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.463085569 -330.463668366 -330.463668366 Force two-norm initial, final = 0.173999 0.0426439 Force max component initial, final = 0.122825 0.0291005 Final line search alpha, max atom move = 4.45119e-06 1.29532e-07 Iterations, force evaluations = 33 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047268 | 0.047268 | 0.047268 | 0.0 | 71.62 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 17.62 Comm | 0.0022497 | 0.0022497 | 0.0022497 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.10 Other | | 0.004785 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644 -330.45987 -330.45987 41.55207 14.84176 44.862976 64.951474 -330.45987 0 645 -330.45987 -330.45987 41.55207 14.84176 44.862976 64.951474 -330.45987 0 Loop time of 0.0166049 on 1 procs for 1 steps with 116 atoms 120.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.459873907 -330.459873907 -330.459873907 Force two-norm initial, final = 0.10141 0.10141 Force max component initial, final = 0.0805041 0.0805041 Final line search alpha, max atom move = 9.47703e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013685 | 0.013685 | 0.013685 | 0.0 | 82.41 Neigh | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 6.33 Comm | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.07 Other | | 0.001363 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645 -330.45623 -330.45623 64.314778 6.3098434 68.505773 118.12872 -330.45623 0 647 -330.45623 -330.45623 1.6249721 -41.498916 6.501593 39.87224 -330.45623 0 Loop time of 0.017246 on 1 procs for 2 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.456225886 -330.456227716 -330.456227716 Force two-norm initial, final = 0.17215 0.0779577 Force max component initial, final = 0.146415 0.0514388 Final line search alpha, max atom move = 1.4832e-06 7.62939e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014066 | 0.014066 | 0.014066 | 0.0 | 81.56 Neigh | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 8.24 Comm | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001216 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647 -330.45275 -330.45275 22.809566 -49.91529 28.494705 89.849282 -330.45275 0 656 -330.45288 -330.45288 16.909576 21.375861 8.4479832 20.904883 -330.45288 0 Loop time of 0.026649 on 1 procs for 9 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.45274611 -330.452880661 -330.452880661 Force two-norm initial, final = 0.138837 0.0465279 Force max component initial, final = 0.11137 0.026498 Final line search alpha, max atom move = 5.43049e-06 1.43897e-07 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019394 | 0.019394 | 0.019394 | 0.0 | 72.78 Neigh | 0.0044708 | 0.0044708 | 0.0044708 | 0.0 | 16.78 Comm | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.001855 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656 -330.44966 -330.44966 37.397716 13.651626 29.275874 69.265648 -330.44966 0 657 -330.44966 -330.44966 37.397716 13.651626 29.275874 69.265648 -330.44966 0 Loop time of 0.014544 on 1 procs for 1 steps with 116 atoms 110.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.449661082 -330.449661082 -330.449661082 Force two-norm initial, final = 0.0977781 0.0977781 Force max component initial, final = 0.0858575 0.0858575 Final line search alpha, max atom move = 8.88612e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012331 | 0.012331 | 0.012331 | 0.0 | 84.78 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 4.78 Comm | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001096 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657 -330.44663 -330.44663 57.031983 6.3644513 48.817562 115.91393 -330.44663 0 658 -330.44663 -330.44663 57.031983 6.3644513 48.817562 115.91393 -330.44663 0 Loop time of 0.0257001 on 1 procs for 1 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.446627925 -330.446627925 -330.446627925 Force two-norm initial, final = 0.158619 0.158619 Force max component initial, final = 0.14368 0.14368 Final line search alpha, max atom move = 2.655e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02358 | 0.02358 | 0.02358 | 0.0 | 91.75 Neigh | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 2.79 Comm | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.04 Other | | 0.0009894 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658 -330.44379 -330.44379 75.022303 -0.71963198 66.614467 159.17207 -330.44379 0 675 -330.4441 -330.4441 9.2389412 18.381811 15.567121 -6.2321087 -330.4441 0 Loop time of 0.111769 on 1 procs for 17 steps with 116 atoms 35.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.443794523 -330.444097795 -330.444097795 Force two-norm initial, final = 0.216737 0.0375219 Force max component initial, final = 0.1973 0.0227878 Final line search alpha, max atom move = 5.42399e-06 1.23601e-07 Iterations, force evaluations = 17 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10026 | 0.10026 | 0.10026 | 0.0 | 89.70 Neigh | 0.0072145 | 0.0072145 | 0.0072145 | 0.0 | 6.45 Comm | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Other | | 0.002804 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675 -330.44154 -330.44154 26.619919 12.233956 32.320229 35.305572 -330.44154 0 676 -330.44154 -330.44154 26.619919 12.233956 32.320229 35.305572 -330.44154 0 Loop time of 0.0315211 on 1 procs for 1 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.441540288 -330.441540288 -330.441540288 Force two-norm initial, final = 0.0671898 0.0671898 Force max component initial, final = 0.0437656 0.0437656 Final line search alpha, max atom move = 1.74324e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028576 | 0.028576 | 0.028576 | 0.0 | 90.66 Neigh | 0.001091 | 0.001091 | 0.001091 | 0.0 | 3.46 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Other | | 0.001346 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676 -330.4392 -330.4392 42.636848 6.5398052 47.350077 74.020662 -330.4392 0 678 -330.4392 -330.4392 13.902472 -15.853389 18.528589 39.032215 -330.4392 0 Loop time of 0.045162 on 1 procs for 2 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.439202353 -330.439202611 -330.439202611 Force two-norm initial, final = 0.114696 0.0669084 Force max component initial, final = 0.0917577 0.0483858 Final line search alpha, max atom move = 1.57678e-06 7.62939e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041162 | 0.041162 | 0.041162 | 0.0 | 91.14 Neigh | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 3.90 Comm | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.001577 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678 -330.43709 -330.43709 28.850288 -21.004643 32.123549 75.431957 -330.43709 0 700 -330.43768 -330.43768 -65.218635 -57.537639 -32.218318 -105.89995 -330.43768 0 708 -330.43781 -330.43781 12.899972 6.9718633 3.1749277 28.553124 -330.43781 0 Loop time of 0.106929 on 1 procs for 30 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.437093588 -330.437813225 -330.437813225 Force two-norm initial, final = 0.113123 0.0502786 Force max component initial, final = 0.0935098 0.0353959 Final line search alpha, max atom move = 4.31089e-06 1.52588e-07 Iterations, force evaluations = 30 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077574 | 0.077574 | 0.077574 | 0.0 | 72.55 Neigh | 0.02338 | 0.02338 | 0.02338 | 0.0 | 21.86 Comm | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 1.88 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.05 Other | | 0.003891 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708 -330.43609 -330.43609 26.438693 3.0671597 15.179716 61.069202 -330.43609 0 715 -330.43618 -330.43618 59.390631 23.139788 35.805975 119.22613 -330.43618 0 Loop time of 0.0561712 on 1 procs for 7 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436086368 -330.436180835 -330.436180835 Force two-norm initial, final = 0.083721 0.159099 Force max component initial, final = 0.0757069 0.147804 Final line search alpha, max atom move = 4.2885e-07 6.33857e-08 Iterations, force evaluations = 7 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048121 | 0.048121 | 0.048121 | 0.0 | 85.67 Neigh | 0.0045195 | 0.0045195 | 0.0045195 | 0.0 | 8.05 Comm | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Other | | 0.002455 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 10 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 : 715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715 -330.43467 -330.43467 72.007861 20.086273 46.423947 149.51336 -330.43467 0 716 -330.43467 -330.43467 72.007861 20.086273 46.423947 149.51336 -330.43467 0 Loop time of 0.020757 on 1 procs for 1 steps with 116 atoms 115.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.434667161 -330.434667161 -330.434667161 Force two-norm initial, final = 0.197571 0.197571 Force max component initial, final = 0.185344 0.185344 Final line search alpha, max atom move = 2.05817e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017147 | 0.017147 | 0.017147 | 0.0 | 82.61 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 5.20 Comm | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001892 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716 -330.4334 -330.4334 83.747611 17.718718 55.839451 177.68466 -330.4334 0 739 -330.43351 -330.43351 15.243697 15.596627 15.618533 14.515931 -330.43351 0 Loop time of 0.0456049 on 1 procs for 23 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.433395648 -330.433507165 -330.433507165 Force two-norm initial, final = 0.233836 0.0462294 Force max component initial, final = 0.220266 0.0193628 Final line search alpha, max atom move = 3.94023e-06 7.62939e-08 Iterations, force evaluations = 23 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031899 | 0.031899 | 0.031899 | 0.0 | 69.95 Neigh | 0.0086975 | 0.0086975 | 0.0086975 | 0.0 | 19.07 Comm | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.10 Other | | 0.003324 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739 -330.43249 -330.43249 25.807397 13.874593 23.391349 40.156249 -330.43249 0 740 -330.43249 -330.43249 25.807397 13.874593 23.391349 40.156249 -330.43249 0 Loop time of 0.0177031 on 1 procs for 1 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.432486693 -330.432486693 -330.432486693 Force two-norm initial, final = 0.0693624 0.0693624 Force max component initial, final = 0.0497829 0.0497829 Final line search alpha, max atom move = 1.53253e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014881 | 0.014881 | 0.014881 | 0.0 | 84.06 Neigh | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 3.92 Comm | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001573 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740 -330.43172 -330.43172 35.390363 13.16857 29.952226 63.050292 -330.43172 0 741 -330.43172 -330.43172 35.390363 13.16857 29.952226 63.050292 -330.43172 0 Loop time of 0.0198169 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431718168 -330.431718168 -330.431718168 Force two-norm initial, final = 0.0953879 0.0953879 Force max component initial, final = 0.0781653 0.0781653 Final line search alpha, max atom move = 9.76059e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016346 | 0.016346 | 0.016346 | 0.0 | 82.49 Neigh | 0.001045 | 0.001045 | 0.001045 | 0.0 | 5.27 Comm | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001809 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741 -330.43121 -330.43121 44.00386 13.257754 34.973069 83.780758 -330.43121 0 742 -330.43121 -330.43121 44.00386 13.257754 34.973069 83.780758 -330.43121 0 Loop time of 0.0197351 on 1 procs for 1 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431205609 -330.431205609 -330.431205609 Force two-norm initial, final = 0.12009 0.12009 Force max component initial, final = 0.103866 0.103866 Final line search alpha, max atom move = 7.34546e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016205 | 0.016205 | 0.016205 | 0.0 | 82.11 Neigh | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 5.60 Comm | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001812 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742 -330.43095 -330.43095 51.465788 14.11861 38.612916 101.66584 -330.43095 0 743 -330.43095 -330.43095 51.465788 14.11861 38.612916 101.66584 -330.43095 0 Loop time of 0.0197299 on 1 procs for 1 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430951019 -330.430951019 -330.430951019 Force two-norm initial, final = 0.141706 0.141706 Force max component initial, final = 0.126038 0.126038 Final line search alpha, max atom move = 6.05324e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016312 | 0.016312 | 0.016312 | 0.0 | 82.68 Neigh | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 5.25 Comm | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.00177 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743 -330.43096 -330.43096 58.037159 16.076597 40.824584 117.2103 -330.43096 0 744 -330.43096 -330.43096 58.037159 16.076597 40.824584 117.2103 -330.43096 0 Loop time of 0.0166678 on 1 procs for 1 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430956227 -330.430956227 -330.430956227 Force two-norm initial, final = 0.160469 0.160469 Force max component initial, final = 0.145309 0.145309 Final line search alpha, max atom move = 2.62523e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01378 | 0.01378 | 0.01378 | 0.0 | 82.67 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 6.41 Comm | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001319 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744 -330.43122 -330.43122 63.410066 18.681046 41.549598 129.99955 -330.43122 0 745 -330.43122 -330.43122 63.410066 18.681046 41.549598 129.99955 -330.43122 0 Loop time of 0.019114 on 1 procs for 1 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.43122121 -330.43122121 -330.43122121 Force two-norm initial, final = 0.175694 0.175694 Force max component initial, final = 0.161164 0.161164 Final line search alpha, max atom move = 2.36696e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01604 | 0.01604 | 0.01604 | 0.0 | 83.92 Neigh | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 4.70 Comm | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001609 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745 -330.43175 -330.43175 67.798829 22.328388 40.828264 140.23983 -330.43175 0 746 -330.43175 -330.43175 67.798829 22.328388 40.828264 140.23983 -330.43175 0 Loop time of 0.0188389 on 1 procs for 1 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.431745573 -330.431745573 -330.431745573 Force two-norm initial, final = 0.187725 0.187725 Force max component initial, final = 0.17386 0.17386 Final line search alpha, max atom move = 2.19413e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015568 | 0.015568 | 0.015568 | 0.0 | 82.64 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 5.73 Comm | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.0016 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746 -330.43253 -330.43253 71.022115 26.787504 38.754315 147.52453 -330.43253 0 747 -330.43253 -330.43253 71.022115 26.787504 38.754315 147.52453 -330.43253 0 Loop time of 0.0220799 on 1 procs for 1 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.432527525 -330.432527525 -330.432527525 Force two-norm initial, final = 0.196143 0.196143 Force max component initial, final = 0.182891 0.182891 Final line search alpha, max atom move = 2.08578e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018391 | 0.018391 | 0.018391 | 0.0 | 83.29 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 4.95 Comm | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001944 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747 -330.43356 -330.43356 73.154486 31.96127 35.108879 152.39331 -330.43356 0 748 -330.43356 -330.43356 73.154486 31.96127 35.108879 152.39331 -330.43356 0 Loop time of 0.0195029 on 1 procs for 1 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.433564639 -330.433564639 -330.433564639 Force two-norm initial, final = 0.201615 0.201615 Force max component initial, final = 0.188927 0.188927 Final line search alpha, max atom move = 2.01914e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016066 | 0.016066 | 0.016066 | 0.0 | 82.38 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 5.57 Comm | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001746 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748 -330.43485 -330.43485 74.456079 38.183688 30.261715 154.92283 -330.43485 0 749 -330.43485 -330.43485 74.456079 38.183688 30.261715 154.92283 -330.43485 0 Loop time of 0.0147111 on 1 procs for 1 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.434852684 -330.434852684 -330.434852684 Force two-norm initial, final = 0.204629 0.204629 Force max component initial, final = 0.192062 0.192062 Final line search alpha, max atom move = 1.98618e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012372 | 0.012372 | 0.012372 | 0.0 | 84.10 Neigh | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 4.95 Comm | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.09 Other | | 0.001143 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749 -330.43639 -330.43639 74.583847 45.026851 23.806688 154.918 -330.43639 0 750 -330.43639 -330.43639 74.583847 45.026851 23.806688 154.918 -330.43639 0 Loop time of 0.0195391 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436386728 -330.436386728 -330.436386728 Force two-norm initial, final = 0.205007 0.205007 Force max component initial, final = 0.192056 0.192056 Final line search alpha, max atom move = 1.98624e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016032 | 0.016032 | 0.016032 | 0.0 | 82.05 Neigh | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 5.79 Comm | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001754 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750 -330.43816 -330.43816 73.599495 52.452197 16.122888 152.2234 -330.43816 0 751 -330.43816 -330.43816 73.599495 52.452197 16.122888 152.2234 -330.43816 0 Loop time of 0.0157011 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438160879 -330.438160879 -330.438160879 Force two-norm initial, final = 0.202988 0.202988 Force max component initial, final = 0.188716 0.188716 Final line search alpha, max atom move = 2.0214e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013231 | 0.013231 | 0.013231 | 0.0 | 84.27 Neigh | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 4.88 Comm | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001246 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3673 ave 3673 max 3673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751 -330.44017 -330.44017 71.692374 60.854233 7.0265635 147.19633 -330.44017 0 752 -330.44017 -330.44017 71.692374 60.854233 7.0265635 147.19633 -330.44017 0 Loop time of 0.014015 on 1 procs for 1 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.440168185 -330.440168185 -330.440168185 Force two-norm initial, final = 0.199622 0.199622 Force max component initial, final = 0.182484 0.182484 Final line search alpha, max atom move = 2.09043e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011792 | 0.011792 | 0.011792 | 0.0 | 84.14 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 5.57 Comm | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.11 Other | | 0.001013 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752 -330.4424 -330.4424 68.545105 69.661994 -3.3396094 139.31293 -330.4424 0 753 -330.4424 -330.4424 68.545105 69.661994 -3.3396094 139.31293 -330.4424 0 Loop time of 0.0212801 on 1 procs for 1 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.442400091 -330.442400091 -330.442400091 Force two-norm initial, final = 0.194764 0.194764 Force max component initial, final = 0.17271 0.17271 Final line search alpha, max atom move = 2.20872e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017647 | 0.017647 | 0.017647 | 0.0 | 82.93 Neigh | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 5.16 Comm | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.15 Other | | 0.001875 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753 -330.44485 -330.44485 64.02649 78.964244 -15.395548 128.51077 -330.44485 0 754 -330.44485 -330.44485 64.02649 78.964244 -15.395548 128.51077 -330.44485 0 Loop time of 0.0212619 on 1 procs for 1 steps with 116 atoms 112.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.444847056 -330.444847056 -330.444847056 Force two-norm initial, final = 0.189381 0.189381 Force max component initial, final = 0.159319 0.159319 Final line search alpha, max atom move = 2.39438e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017535 | 0.017535 | 0.017535 | 0.0 | 82.47 Neigh | 0.001128 | 0.001128 | 0.001128 | 0.0 | 5.31 Comm | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.12 Other | | 0.001886 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754 -330.4475 -330.4475 58.389276 88.718822 -28.64453 115.09354 -330.4475 0 755 -330.4475 -330.4475 58.389276 88.718822 -28.64453 115.09354 -330.4475 0 Loop time of 0.0174689 on 1 procs for 1 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.447501848 -330.447501848 -330.447501848 Force two-norm initial, final = 0.185075 0.185075 Force max component initial, final = 0.142685 0.142685 Final line search alpha, max atom move = 2.67351e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014412 | 0.014412 | 0.014412 | 0.0 | 82.50 Neigh | 0.001025 | 0.001025 | 0.001025 | 0.0 | 5.87 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001464 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755 -330.45035 -330.45035 51.708904 98.8371 -43.128786 99.418398 -330.45035 0 756 -330.45035 -330.45035 51.708904 98.8371 -43.128786 99.418398 -330.45035 0 Loop time of 0.0158429 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.450351943 -330.450351943 -330.450351943 Force two-norm initial, final = 0.183652 0.183652 Force max component initial, final = 0.123252 0.123252 Final line search alpha, max atom move = 3.09504e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013459 | 0.013459 | 0.013459 | 0.0 | 84.96 Neigh | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 4.69 Comm | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001158 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756 -330.45339 -330.45339 43.833891 109.21297 -58.981084 81.269791 -330.45339 0 777 -330.4535 -330.4535 4.1060268 -10.252667 14.388086 8.1826615 -330.4535 0 Loop time of 0.053195 on 1 procs for 21 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.453385319 -330.453502476 -330.453502476 Force two-norm initial, final = 0.186509 0.027616 Force max component initial, final = 0.135395 0.0178404 Final line search alpha, max atom move = 8.55295e-06 1.52588e-07 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036595 | 0.036595 | 0.036595 | 0.0 | 68.79 Neigh | 0.01063 | 0.01063 | 0.01063 | 0.0 | 19.98 Comm | 0.0018802 | 0.0018802 | 0.0018802 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.09 Other | | 0.004044 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777 -330.45673 -330.45673 -4.8142427 0.46313845 -2.703407 -12.202459 -330.45673 0 779 -330.45673 -330.45673 9.9903436 10.657117 9.8921386 9.4217751 -330.45673 0 Loop time of 0.0177829 on 1 procs for 2 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.456732225 -330.456732427 -330.456732427 Force two-norm initial, final = 0.0218964 0.0264227 Force max component initial, final = 0.0151283 0.0132122 Final line search alpha, max atom move = 1.08873e-05 1.43846e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014988 | 0.014988 | 0.014988 | 0.0 | 84.28 Neigh | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 4.17 Comm | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001503 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779 -330.46012 -330.46012 -0.12090403 21.466808 -8.6165336 -13.212987 -330.46012 0 780 -330.46012 -330.46012 -0.12090403 21.466808 -8.6165336 -13.212987 -330.46012 0 Loop time of 0.0174799 on 1 procs for 1 steps with 116 atoms 114.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.460121428 -330.460121428 -330.460121428 Force two-norm initial, final = 0.0399568 0.0399568 Force max component initial, final = 0.0266136 0.0266136 Final line search alpha, max atom move = 5.73345e-06 1.52588e-07 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015407 | 0.015407 | 0.015407 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001551 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780 -330.46366 -330.46366 -11.482856 32.205366 -28.201795 -38.452139 -330.46366 0 782 -330.46366 -330.46366 25.199836 32.813572 17.923885 24.86205 -330.46366 0 Loop time of 0.0144439 on 1 procs for 2 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.463655015 -330.463659233 -330.463659233 Force two-norm initial, final = 0.0782377 0.0640725 Force max component initial, final = 0.0476713 0.040678 Final line search alpha, max atom move = 2.35238e-06 9.569e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011828 | 0.011828 | 0.011828 | 0.0 | 81.89 Neigh | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 7.58 Comm | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.12 Other | | 0.001065 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782 -330.46733 -330.46733 12.529599 43.459151 -3.2233696 -2.6469837 -330.46733 0 783 -330.46733 -330.46733 12.529599 43.459151 -3.2233696 -2.6469837 -330.46733 0 Loop time of 0.0166118 on 1 procs for 1 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.467325593 -330.467325593 -330.467325593 Force two-norm initial, final = 0.0689486 0.0689486 Force max component initial, final = 0.0538768 0.0538768 Final line search alpha, max atom move = 1.41608e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014615 | 0.014615 | 0.014615 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001517 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783 -330.47111 -330.47111 -1.1813965 53.934267 -25.294063 -32.184393 -330.47111 0 791 -330.47128 -330.47128 4.8913331 13.783071 1.4570725 -0.56614425 -330.47128 0 Loop time of 0.0283811 on 1 procs for 8 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.471105558 -330.47127794 -330.47127794 Force two-norm initial, final = 0.100193 0.0259461 Force max component initial, final = 0.066863 0.0170862 Final line search alpha, max atom move = 1.78609e-05 3.05176e-07 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021741 | 0.021741 | 0.021741 | 0.0 | 76.60 Neigh | 0.0028572 | 0.0028572 | 0.0028572 | 0.0 | 10.07 Comm | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002859 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791 -330.47522 -330.47522 -9.906244 24.436092 -21.935002 -32.219823 -330.47522 0 799 -330.4753 -330.4753 1.0834236 1.299688 -1.9804233 3.9310062 -330.4753 0 Loop time of 0.0264649 on 1 procs for 8 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.475220615 -330.475302911 -330.475302911 Force two-norm initial, final = 0.0641556 0.0175181 Force max component initial, final = 0.039943 0.00487334 Final line search alpha, max atom move = 3.05176e-05 1.48722e-07 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02045 | 0.02045 | 0.02045 | 0.0 | 77.27 Neigh | 0.0031142 | 0.0031142 | 0.0031142 | 0.0 | 11.77 Comm | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002006 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799 -330.47939 -330.47939 -14.994843 11.715509 -26.883619 -29.816419 -330.47939 0 800 -330.4794 -330.4794 13.034904 27.17607 5.2615247 6.6671177 -330.4794 0 803 -330.4794 -330.4794 7.0803978 -8.0245749 14.403479 14.862289 -330.4794 0 Loop time of 0.0204501 on 1 procs for 4 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.479392942 -330.479397544 -330.479397544 Force two-norm initial, final = 0.0542128 0.031633 Force max component initial, final = 0.036963 0.0184247 Final line search alpha, max atom move = 7.47762e-06 1.37773e-07 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015993 | 0.015993 | 0.015993 | 0.0 | 78.21 Neigh | 0.0021532 | 0.0021532 | 0.0021532 | 0.0 | 10.53 Comm | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 3.21 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001605 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803 -330.48356 -330.48356 -10.068672 2.2058759 -11.42245 -20.989443 -330.48356 0 825 -330.48367 -330.48367 24.292272 35.45682 16.632639 20.787355 -330.48367 0 Loop time of 0.0731969 on 1 procs for 22 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.483561508 -330.483672738 -330.483672738 Force two-norm initial, final = 0.038761 0.0560157 Force max component initial, final = 0.0260198 0.043954 Final line search alpha, max atom move = 3.47153e-06 1.52588e-07 Iterations, force evaluations = 22 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055419 | 0.055419 | 0.055419 | 0.0 | 75.71 Neigh | 0.010697 | 0.010697 | 0.010697 | 0.0 | 14.61 Comm | 0.0020866 | 0.0020866 | 0.0020866 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.07 Other | | 0.00494 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825 -330.48795 -330.48795 6.1106677 45.413834 -10.406298 -16.675533 -330.48795 0 828 -330.48795 -330.48795 0.17439477 -6.284622 -1.0858344 7.8936407 -330.48795 0 Loop time of 0.020077 on 1 procs for 3 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.487946563 -330.487953228 -330.487953228 Force two-norm initial, final = 0.0635015 0.0204105 Force max component initial, final = 0.0562958 0.00978544 Final line search alpha, max atom move = 1.52588e-05 1.49314e-07 Iterations, force evaluations = 3 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016229 | 0.016229 | 0.016229 | 0.0 | 80.83 Neigh | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 7.77 Comm | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001633 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828 -330.49227 -330.49227 -19.312305 3.1438861 -29.236012 -31.844789 -330.49227 0 830 -330.49227 -330.49227 14.501404 27.115465 7.7584561 8.6302899 -330.49227 0 Loop time of 0.0144351 on 1 procs for 2 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.492267317 -330.492274197 -330.492274197 Force two-norm initial, final = 0.0614403 0.0470791 Force max component initial, final = 0.0394755 0.0336118 Final line search alpha, max atom move = 4.28038e-06 1.43871e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012044 | 0.012044 | 0.012044 | 0.0 | 83.43 Neigh | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 6.36 Comm | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.11 Other | | 0.001044 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830 -330.49661 -330.49661 -5.6496586 35.760883 -21.091542 -31.618317 -330.49661 0 838 -330.49675 -330.49675 8.0109028 25.136506 -7.0401267 5.9363289 -330.49675 0 Loop time of 0.0352321 on 1 procs for 8 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.496609734 -330.496746327 -330.496746327 Force two-norm initial, final = 0.0786781 0.0382719 Force max component initial, final = 0.0443286 0.0311581 Final line search alpha, max atom move = 5.1753e-06 1.61253e-07 Iterations, force evaluations = 8 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031218 | 0.031218 | 0.031218 | 0.0 | 88.61 Neigh | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 4.31 Comm | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.001771 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838 -330.50118 -330.50118 -13.474619 33.685275 -37.440348 -36.668784 -330.50118 0 840 -330.50118 -330.50118 24.282801 38.32779 13.28677 21.233843 -330.50118 0 Loop time of 0.0412841 on 1 procs for 2 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.501181997 -330.501184535 -330.501184535 Force two-norm initial, final = 0.0804211 0.0609692 Force max component initial, final = 0.0464097 0.0475066 Final line search alpha, max atom move = 2.23973e-06 1.06402e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038331 | 0.038331 | 0.038331 | 0.0 | 92.85 Neigh | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 1.75 Comm | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.05 Other | | 0.001589 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840 -330.50561 -330.50561 2.5707101 46.177281 -17.289398 -21.175752 -330.50561 0 849 -330.50573 -330.50573 10.317378 12.736005 9.0060908 9.210037 -330.50573 0 Loop time of 0.056998 on 1 procs for 9 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.505611474 -330.505727973 -330.505727973 Force two-norm initial, final = 0.0748054 0.0300271 Force max component initial, final = 0.0572376 0.0157859 Final line search alpha, max atom move = 9.66612e-06 1.52588e-07 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039697 | 0.039697 | 0.039697 | 0.0 | 69.65 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 24.07 Comm | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.05 Other | | 0.002549 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849 -330.51022 -330.51022 -12.428642 20.325942 -22.943133 -34.668735 -330.51022 0 863 -330.51031 -330.51031 1.6491595 5.0883809 -1.7368654 1.595963 -330.51031 0 Loop time of 0.0701001 on 1 procs for 14 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.510219006 -330.510312837 -330.510312837 Force two-norm initial, final = 0.0608696 0.0173807 Force max component initial, final = 0.0429721 0.0063069 Final line search alpha, max atom move = 3.05176e-05 1.92471e-07 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060732 | 0.060732 | 0.060732 | 0.0 | 86.64 Neigh | 0.0056207 | 0.0056207 | 0.0056207 | 0.0 | 8.02 Comm | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.05 Other | | 0.002492 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863 -330.51484 -330.51484 -21.825971 12.367405 -34.586178 -43.25914 -330.51484 0 865 -330.51484 -330.51484 14.451911 34.249022 5.2012451 3.9054646 -330.51484 0 Loop time of 0.031615 on 1 procs for 2 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.514836933 -330.514839621 -330.514839621 Force two-norm initial, final = 0.0719899 0.0458297 Force max component initial, final = 0.0536193 0.0424496 Final line search alpha, max atom move = 3.20359e-06 1.35991e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028773 | 0.028773 | 0.028773 | 0.0 | 91.01 Neigh | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 3.52 Comm | 0.000525 | 0.000525 | 0.000525 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.04 Other | | 0.001192 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865 -330.51931 -330.51931 -9.8746757 40.686547 -28.445877 -41.864697 -330.51931 0 868 -330.51932 -330.51932 2.7080878 1.5621751 -1.8122078 8.3742961 -330.51932 0 Loop time of 0.0469458 on 1 procs for 3 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.519307167 -330.519315757 -330.519315757 Force two-norm initial, final = 0.085432 0.0301359 Force max component initial, final = 0.0518891 0.0103798 Final line search alpha, max atom move = 7.35022e-06 7.62939e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019351 | 0.019351 | 0.019351 | 0.0 | 41.22 Neigh | 0.012478 | 0.012478 | 0.012478 | 0.0 | 26.58 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 27.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.06 Other | | 0.00208 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868 -330.52371 -330.52371 -22.607795 7.3225404 -36.377097 -38.768829 -330.52371 0 876 -330.52386 -330.52386 48.447333 41.489094 99.327778 4.525126 -330.52386 0 Loop time of 0.0521431 on 1 procs for 8 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.523710956 -330.523859039 -330.523859039 Force two-norm initial, final = 0.0801846 0.134584 Force max component initial, final = 0.0480513 0.123114 Final line search alpha, max atom move = 6.19702e-07 7.62939e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046803 | 0.046803 | 0.046803 | 0.0 | 89.76 Neigh | 0.0027614 | 0.0027614 | 0.0027614 | 0.0 | 5.30 Comm | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.05 Other | | 0.00178 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876 -330.52825 -330.52825 22.468166 46.651994 63.813909 -43.061403 -330.52825 0 877 -330.52825 -330.52825 22.468166 46.651994 63.813909 -43.061403 -330.52825 0 Loop time of 0.0268931 on 1 procs for 1 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.528246842 -330.528246842 -330.528246842 Force two-norm initial, final = 0.114749 0.114749 Force max component initial, final = 0.0790874 0.0790874 Final line search alpha, max atom move = 4.8234e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02523 | 0.02523 | 0.02523 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.05 Other | | 0.001233 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877 -330.53253 -330.53253 -3.2458264 51.555314 28.303317 -89.59611 -330.53253 0 879 -330.53253 -330.53253 8.2709848 6.1152986 4.2018977 14.495758 -330.53253 0 Loop time of 0.03299 on 1 procs for 2 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.53252765 -330.532533849 -330.532533849 Force two-norm initial, final = 0.139366 0.0463854 Force max component initial, final = 0.11104 0.0179669 Final line search alpha, max atom move = 2.88351e-06 5.18077e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029509 | 0.029509 | 0.029509 | 0.0 | 89.45 Neigh | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 3.26 Comm | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.001726 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879 -330.5367 -330.5367 -17.814996 10.376836 -31.604034 -32.21779 -330.5367 0 900 -330.53696 -330.53696 8.3493357 13.831459 22.077468 -10.860919 -330.53696 0 922 -330.53696 -330.53696 8.3491719 13.831255 22.077231 -10.86097 -330.53696 0 Loop time of 0.202535 on 1 procs for 43 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.536698822 -330.536956479 -330.536956479 Force two-norm initial, final = 0.0818205 0.0436746 Force max component initial, final = 0.0399285 0.0273612 Final line search alpha, max atom move = 0.0456851 0.00125 Iterations, force evaluations = 43 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17525 | 0.17525 | 0.17525 | 0.0 | 86.53 Neigh | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 1.07 Comm | 0.0031338 | 0.0031338 | 0.0031338 | 0.0 | 1.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.06 Other | | 0.02184 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922 -330.54111 -330.54111 -18.055074 18.129568 -14.816888 -57.477902 -330.54111 0 924 -330.54112 -330.54112 23.82843 37.303581 22.138368 12.043341 -330.54112 0 Loop time of 0.0316839 on 1 procs for 2 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.541114543 -330.541118247 -330.541118247 Force two-norm initial, final = 0.0830086 0.0638652 Force max component initial, final = 0.0712322 0.0462277 Final line search alpha, max atom move = 2.62692e-06 1.21437e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028636 | 0.028636 | 0.028636 | 0.0 | 90.38 Neigh | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 2.29 Comm | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.001692 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924 -330.54513 -330.54513 -2.4579959 41.380906 -14.816384 -33.93851 -330.54513 0 926 -330.54514 -330.54514 9.791763 -4.1155626 6.1260412 27.36481 -330.54514 0 Loop time of 0.0354621 on 1 procs for 2 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.545128497 -330.545135858 -330.545135858 Force two-norm initial, final = 0.0811349 0.055146 Force max component initial, final = 0.0512812 0.0339133 Final line search alpha, max atom move = 4.1036e-06 1.39166e-07 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031864 | 0.031864 | 0.031864 | 0.0 | 89.85 Neigh | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 4.01 Comm | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.05 Other | | 0.001521 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926 -330.54899 -330.54899 -15.968746 0.2695428 -30.831963 -17.343819 -330.54899 0 932 -330.54929 -330.54929 -12.142889 -67.449465 70.453143 -39.432343 -330.54929 0 Loop time of 0.0568519 on 1 procs for 6 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.548986477 -330.549285654 -330.549285654 Force two-norm initial, final = 0.0716409 0.135034 Force max component initial, final = 0.038208 0.0873184 Final line search alpha, max atom move = 4.36872e-07 3.8147e-08 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052796 | 0.052796 | 0.052796 | 0.0 | 92.87 Neigh | 0.001092 | 0.001092 | 0.001092 | 0.0 | 1.92 Comm | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.002189 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932 -330.55312 -330.55312 -38.05949 -62.717207 32.435262 -83.896524 -330.55312 0 934 -330.55313 -330.55313 33.658631 16.523122 71.179401 13.27337 -330.55313 0 Loop time of 0.014467 on 1 procs for 2 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.5531169 -330.553129405 -330.553129405 Force two-norm initial, final = 0.139412 0.0971376 Force max component initial, final = 0.103967 0.0881996 Final line search alpha, max atom move = 7.25185e-07 6.39611e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012253 | 0.012253 | 0.012253 | 0.0 | 84.69 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 5.14 Comm | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.08 Other | | 0.00103 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934 -330.55677 -330.55677 8.6707142 21.645921 33.468479 -29.102258 -330.55677 0 935 -330.55677 -330.55677 8.6707142 21.645921 33.468479 -29.102258 -330.55677 0 Loop time of 0.016803 on 1 procs for 1 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.556766163 -330.556766163 -330.556766163 Force two-norm initial, final = 0.0704924 0.0704924 Force max component initial, final = 0.0414722 0.0414722 Final line search alpha, max atom move = 1.83964e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014111 | 0.014111 | 0.014111 | 0.0 | 83.98 Neigh | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 5.31 Comm | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001266 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935 -330.56019 -330.56019 -15.250294 27.251259 -3.8100695 -69.192072 -330.56019 0 937 -330.56021 -330.56021 30.460881 37.661588 28.421661 25.299396 -330.56021 0 Loop time of 0.017812 on 1 procs for 2 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.560193757 -330.560205551 -330.560205551 Force two-norm initial, final = 0.102234 0.079492 Force max component initial, final = 0.0857388 0.0466648 Final line search alpha, max atom move = 1.17409e-06 5.47887e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014794 | 0.014794 | 0.014794 | 0.0 | 83.06 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 6.00 Comm | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001399 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937 -330.56342 -330.56342 7.6169422 44.04328 -8.4433574 -12.749096 -330.56342 0 951 -330.56395 -330.56395 7.0849244 31.182085 11.60809 -21.535401 -330.56395 0 Loop time of 0.0363231 on 1 procs for 14 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.56341618 -330.56395158 -330.56395158 Force two-norm initial, final = 0.0795803 0.0564822 Force max component initial, final = 0.0545735 0.0386376 Final line search alpha, max atom move = 2.58398e-06 9.98386e-08 Iterations, force evaluations = 14 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027886 | 0.027886 | 0.027886 | 0.0 | 76.77 Neigh | 0.0042541 | 0.0042541 | 0.0042541 | 0.0 | 11.71 Comm | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002983 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951 -330.56707 -330.56707 -14.853831 39.219882 -26.049513 -57.731862 -330.56707 0 953 -330.56708 -330.56708 27.948509 41.671932 19.667944 22.505651 -330.56708 0 Loop time of 0.0136399 on 1 procs for 2 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.567074422 -330.567082615 -330.567082615 Force two-norm initial, final = 0.0967109 0.0697224 Force max component initial, final = 0.0715349 0.0516312 Final line search alpha, max atom move = 2.06194e-06 1.0646e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011576 | 0.011576 | 0.011576 | 0.0 | 84.87 Neigh | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 5.22 Comm | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.07 Other | | 0.0009394 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953 -330.56995 -330.56995 7.5029317 51.17322 -17.412255 -11.25217 -330.56995 0 964 -330.57001 -330.57001 -4.8729755 -6.2165449 -29.785144 21.382763 -330.57001 0 Loop time of 0.0314441 on 1 procs for 11 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.569948712 -330.570008439 -330.570008439 Force two-norm initial, final = 0.0766664 0.050636 Force max component initial, final = 0.0634055 0.0369054 Final line search alpha, max atom move = 3.8147e-06 1.40783e-07 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023314 | 0.023314 | 0.023314 | 0.0 | 74.15 Neigh | 0.0047529 | 0.0047529 | 0.0047529 | 0.0 | 15.12 Comm | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.00226 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964 -330.57261 -330.57261 -23.886501 4.7237125 -66.607075 -9.7761415 -330.57261 0 967 -330.57262 -330.57262 16.683765 29.887982 -0.46262331 20.625935 -330.57262 0 Loop time of 0.0187771 on 1 procs for 3 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.572614474 -330.572621695 -330.572621695 Force two-norm initial, final = 0.0880009 0.05263 Force max component initial, final = 0.0825296 0.0370309 Final line search alpha, max atom move = 4.12055e-06 1.52588e-07 Iterations, force evaluations = 3 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01662 | 0.01662 | 0.01662 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001644 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967 -330.57494 -330.57494 0.2769998 42.869061 -36.048567 -5.9894944 -330.57494 0 975 -330.57504 -330.57504 -11.728738 -9.7036075 -9.7829841 -15.699622 -330.57504 0 Loop time of 0.029027 on 1 procs for 8 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.574936787 -330.575041454 -330.575041454 Force two-norm initial, final = 0.0780503 0.0364121 Force max component initial, final = 0.0531149 0.019452 Final line search alpha, max atom move = 5.98399e-06 1.16401e-07 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022397 | 0.022397 | 0.022397 | 0.0 | 77.16 Neigh | 0.0033679 | 0.0033679 | 0.0033679 | 0.0 | 11.60 Comm | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002296 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975 -330.57709 -330.57709 -26.677282 5.4063382 -45.465415 -39.972768 -330.57709 0 983 -330.57718 -330.57718 71.036901 59.513755 81.436283 72.160663 -330.57718 0 Loop time of 0.0303531 on 1 procs for 8 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.57709021 -330.577182931 -330.577182931 Force two-norm initial, final = 0.0789118 0.155418 Force max component initial, final = 0.0563324 0.100899 Final line search alpha, max atom move = 3.7807e-07 3.8147e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022778 | 0.022778 | 0.022778 | 0.0 | 75.04 Neigh | 0.0042288 | 0.0042288 | 0.0042288 | 0.0 | 13.93 Comm | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002312 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983 -330.5789 -330.5789 59.025203 77.005442 47.366627 52.703541 -330.5789 0 984 -330.5789 -330.5789 59.025203 77.005442 47.366627 52.703541 -330.5789 0 Loop time of 0.0183728 on 1 procs for 1 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.578898403 -330.578898403 -330.578898403 Force two-norm initial, final = 0.132582 0.132582 Force max component initial, final = 0.0954021 0.0954021 Final line search alpha, max atom move = 3.99855e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016215 | 0.016215 | 0.016215 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.00165 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984 -330.58026 -330.58026 48.958393 96.833524 13.759633 36.28202 -330.58026 0 985 -330.58026 -330.58026 48.958393 96.833524 13.759633 36.28202 -330.58026 0 Loop time of 0.017333 on 1 procs for 1 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.580260038 -330.580260038 -330.580260038 Force two-norm initial, final = 0.133202 0.133202 Force max component initial, final = 0.119967 0.119967 Final line search alpha, max atom move = 6.35957e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015323 | 0.015323 | 0.015323 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.00154 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985 -330.58125 -330.58125 42.310284 119.40702 -17.765934 25.289767 -330.58125 0 986 -330.58125 -330.58125 42.310284 119.40702 -17.765934 25.289767 -330.58125 0 Loop time of 0.0155771 on 1 procs for 1 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.581248329 -330.581248329 -330.581248329 Force two-norm initial, final = 0.156886 0.156886 Force max component initial, final = 0.147933 0.147933 Final line search alpha, max atom move = 2.57866e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013888 | 0.013888 | 0.013888 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001276 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986 -330.58184 -330.58184 37.97605 144.61753 -48.890221 18.200836 -330.58184 0 995 -330.58195 -330.58195 24.49506 34.809038 11.460387 27.215756 -330.58195 0 Loop time of 0.0387552 on 1 procs for 9 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.581842514 -330.581946003 -330.581946003 Force two-norm initial, final = 0.19417 0.0613625 Force max component initial, final = 0.179167 0.0431198 Final line search alpha, max atom move = 1.58655e-06 6.84119e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033611 | 0.033611 | 0.033611 | 0.0 | 86.73 Neigh | 0.0021167 | 0.0021167 | 0.0021167 | 0.0 | 5.46 Comm | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.06 Other | | 0.002209 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995 -330.58213 -330.58213 23.126195 63.045265 -18.811163 25.144483 -330.58213 0 996 -330.58213 -330.58213 23.126195 63.045265 -18.811163 25.144483 -330.58213 0 Loop time of 0.0402381 on 1 procs for 1 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.582134823 -330.582134823 -330.582134823 Force two-norm initial, final = 0.0904008 0.0904008 Force max component initial, final = 0.0781079 0.0781079 Final line search alpha, max atom move = 9.76777e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037861 | 0.037861 | 0.037861 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.06 Other | | 0.001808 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996 -330.58192 -330.58192 25.023034 32.532947 14.338186 28.197969 -330.58192 0 997 -330.58192 -330.58192 25.023034 32.532947 14.338186 28.197969 -330.58192 0 Loop time of 0.034508 on 1 procs for 1 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.581918686 -330.581918686 -330.581918686 Force two-norm initial, final = 0.060773 0.060773 Force max component initial, final = 0.0403056 0.0403056 Final line search alpha, max atom move = 1.89289e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031202 | 0.031202 | 0.031202 | 0.0 | 90.42 Neigh | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 3.14 Comm | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.001638 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997 -330.58124 -330.58124 29.447281 4.443952 48.149808 35.748082 -330.58124 0 998 -330.58124 -330.58124 29.447281 4.443952 48.149808 35.748082 -330.58124 0 Loop time of 0.0284901 on 1 procs for 1 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.581242985 -330.581242985 -330.581242985 Force two-norm initial, final = 0.0776792 0.0776792 Force max component initial, final = 0.0596536 0.0596536 Final line search alpha, max atom move = 1.27895e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025798 | 0.025798 | 0.025798 | 0.0 | 90.55 Neigh | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 3.15 Comm | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.001299 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998 -330.58013 -330.58013 37.684124 -20.421193 83.735882 49.737682 -330.58013 0 999 -330.58013 -330.58013 37.684124 -20.421193 83.735882 49.737682 -330.58013 0 Loop time of 0.031996 on 1 procs for 1 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.580127783 -330.580127783 -330.580127783 Force two-norm initial, final = 0.125019 0.125019 Force max component initial, final = 0.103742 0.103742 Final line search alpha, max atom move = 7.35421e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030156 | 0.030156 | 0.030156 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Other | | 0.001388 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999 -330.5786 -330.5786 48.573596 -42.717402 120.24689 68.191305 -330.5786 0 1000 -330.5786 -330.5786 -58.789586 -102.17647 -21.999679 -52.192605 -330.5786 0 1009 -330.57868 -330.57868 12.28647 7.9065176 13.402915 15.549977 -330.57868 0 Loop time of 0.053225 on 1 procs for 10 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.578599029 -330.578682169 -330.578682169 Force two-norm initial, final = 0.180453 0.0372186 Force max component initial, final = 0.148976 0.0192652 Final line search alpha, max atom move = 7.92039e-06 1.52588e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047301 | 0.047301 | 0.047301 | 0.0 | 88.87 Neigh | 0.0032818 | 0.0032818 | 0.0032818 | 0.0 | 6.17 Comm | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 1.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Other | | 0.001816 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009 -330.57677 -330.57677 26.310111 -11.834687 51.308645 39.456376 -330.57677 0 1010 -330.57677 -330.57677 26.310111 -11.834687 51.308645 39.456376 -330.57677 0 Loop time of 0.030452 on 1 procs for 1 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.576774925 -330.576774925 -330.576774925 Force two-norm initial, final = 0.0853365 0.0853365 Force max component initial, final = 0.0635694 0.0635694 Final line search alpha, max atom move = 1.20017e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027262 | 0.027262 | 0.027262 | 0.0 | 89.52 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 3.56 Comm | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.05 Other | | 0.001551 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010 -330.5745 -330.5745 42.512642 -29.136297 89.746237 66.927988 -330.5745 0 1011 -330.5745 -330.5745 42.512642 -29.136297 89.746237 66.927988 -330.5745 0 Loop time of 0.0314031 on 1 procs for 1 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.574497447 -330.574497447 -330.574497447 Force two-norm initial, final = 0.146088 0.146088 Force max component initial, final = 0.111192 0.111192 Final line search alpha, max atom move = 3.43073e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028738 | 0.028738 | 0.028738 | 0.0 | 91.51 Neigh | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 3.35 Comm | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Other | | 0.00113 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011 -330.57187 -330.57187 61.387483 -44.365519 129.4329 99.095069 -330.57187 0 1014 -330.57188 -330.57188 26.79648 15.540224 39.903436 24.945779 -330.57188 0 Loop time of 0.0343981 on 1 procs for 3 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.571868458 -330.571880055 -330.571880055 Force two-norm initial, final = 0.212208 0.0703907 Force max component initial, final = 0.160362 0.0494357 Final line search alpha, max atom move = 1.17806e-06 5.82384e-08 Iterations, force evaluations = 3 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03179 | 0.03179 | 0.03179 | 0.0 | 92.42 Neigh | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 2.01 Comm | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.04 Other | | 0.001392 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014 -330.56893 -330.56893 48.131071 2.463127 80.11185 61.818235 -330.56893 0 1015 -330.56893 -330.56893 48.131071 2.463127 80.11185 61.818235 -330.56893 0 Loop time of 0.0484312 on 1 procs for 1 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.568927585 -330.568927585 -330.568927585 Force two-norm initial, final = 0.132977 0.132977 Force max component initial, final = 0.0992587 0.0992587 Final line search alpha, max atom move = 3.84319e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026006 | 0.026006 | 0.026006 | 0.0 | 53.70 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 1.50 Comm | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Other | | 0.02123 | | | 43.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015 -330.56566 -330.56566 71.305994 -8.9797375 121.28431 101.61341 -330.56566 0 1016 -330.56566 -330.56566 71.305994 -8.9797375 121.28431 101.61341 -330.56566 0 Loop time of 0.031985 on 1 procs for 1 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.565661102 -330.565661102 -330.565661102 Force two-norm initial, final = 0.20424 0.20424 Force max component initial, final = 0.150271 0.150271 Final line search alpha, max atom move = 2.53854e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028568 | 0.028568 | 0.028568 | 0.0 | 89.32 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 3.44 Comm | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Other | | 0.001718 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016 -330.5621 -330.5621 96.648847 -18.914821 163.21026 145.6511 -330.5621 0 1017 -330.5621 -330.5621 96.648847 -18.914821 163.21026 145.6511 -330.5621 0 Loop time of 0.0522351 on 1 procs for 1 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.562099292 -330.562099292 -330.562099292 Force two-norm initial, final = 0.280952 0.280952 Force max component initial, final = 0.202218 0.202218 Final line search alpha, max atom move = 9.43215e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048348 | 0.048348 | 0.048348 | 0.0 | 92.56 Neigh | 0.001101 | 0.001101 | 0.001101 | 0.0 | 2.11 Comm | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.002043 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017 -330.55826 -330.55826 123.18888 -27.820963 205.47505 191.91255 -330.55826 0 1021 -330.55827 -330.55827 70.78368 -62.654054 145.31286 129.69224 -330.55827 0 Loop time of 0.0404329 on 1 procs for 4 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.558258326 -330.558266957 -330.558266957 Force two-norm initial, final = 0.3603 0.267423 Force max component initial, final = 0.254584 0.180047 Final line search alpha, max atom move = 1.05936e-07 1.90735e-08 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034826 | 0.034826 | 0.034826 | 0.0 | 86.13 Neigh | 0.0030446 | 0.0030446 | 0.0030446 | 0.0 | 7.53 Comm | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.06 Other | | 0.001761 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021 -330.55417 -330.55417 99.205704 -70.701873 188.36141 179.95758 -330.55417 0 1044 -330.55492 -330.55492 38.632704 5.2300151 54.341665 56.326432 -330.55492 0 Loop time of 0.0784249 on 1 procs for 23 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.554170651 -330.554918169 -330.554918169 Force two-norm initial, final = 0.349618 0.0978116 Force max component initial, final = 0.233392 0.0697904 Final line search alpha, max atom move = 9.64322e-07 6.73004e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052127 | 0.052127 | 0.052127 | 0.0 | 66.47 Neigh | 0.021906 | 0.021906 | 0.021906 | 0.0 | 27.93 Comm | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.05 Other | | 0.003019 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044 -330.55082 -330.55082 67.421337 -0.88372481 95.991843 107.15589 -330.55082 0 1045 -330.55082 -330.55082 67.421337 -0.88372481 95.991843 107.15589 -330.55082 0 Loop time of 0.041852 on 1 procs for 1 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.550821868 -330.550821868 -330.550821868 Force two-norm initial, final = 0.179387 0.179387 Force max component initial, final = 0.132781 0.132781 Final line search alpha, max atom move = 2.87293e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03879 | 0.03879 | 0.03879 | 0.0 | 92.68 Neigh | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 2.63 Comm | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.05 Other | | 0.001434 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045 -330.54651 -330.54651 96.87891 -7.2743703 137.5994 160.3117 -330.54651 0 1046 -330.54651 -330.54651 96.87891 -7.2743703 137.5994 160.3117 -330.54651 0 Loop time of 0.054157 on 1 procs for 1 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.546512033 -330.546512033 -330.546512033 Force two-norm initial, final = 0.264475 0.264475 Force max component initial, final = 0.198648 0.198648 Final line search alpha, max atom move = 9.60165e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050872 | 0.050872 | 0.050872 | 0.0 | 93.93 Neigh | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 1.29 Comm | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.05 Other | | 0.001924 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046 -330.542 -330.542 127.43148 -13.101789 179.59997 215.79624 -330.542 0 1072 -330.54201 -330.54201 72.161342 -51.398469 120.23704 147.64546 -330.54201 0 Loop time of 0.169144 on 1 procs for 26 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.542000182 -330.542006654 -330.542006654 Force two-norm initial, final = 0.352567 0.250449 Force max component initial, final = 0.267401 0.182957 Final line search alpha, max atom move = 0.0136644 0.0025 Iterations, force evaluations = 26 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094995 | 0.094995 | 0.094995 | 0.0 | 56.16 Neigh | 0.048601 | 0.048601 | 0.048601 | 0.0 | 28.73 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 11.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Other | | 0.005883 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072 -330.53732 -330.53732 102.76531 -57.36257 161.57007 204.08844 -330.53732 0 1076 -330.53733 -330.53733 25.774793 22.753315 38.877396 15.693668 -330.53733 0 Loop time of 0.0585499 on 1 procs for 4 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.537315393 -330.53733141 -330.53733141 Force two-norm initial, final = 0.338423 0.0933346 Force max component initial, final = 0.252907 0.0481753 Final line search alpha, max atom move = 7.33574e-07 3.53402e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037321 | 0.037321 | 0.037321 | 0.0 | 63.74 Neigh | 0.0020032 | 0.0020032 | 0.0020032 | 0.0 | 3.42 Comm | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Other | | 0.01834 | | | 31.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076 -330.53249 -330.53249 57.021421 16.561699 80.318988 74.183576 -330.53249 0 1077 -330.53249 -330.53249 57.021421 16.561699 80.318988 74.183576 -330.53249 0 Loop time of 0.0393641 on 1 procs for 1 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.532491539 -330.532491539 -330.532491539 Force two-norm initial, final = 0.165016 0.165016 Force max component initial, final = 0.099539 0.099539 Final line search alpha, max atom move = 3.83237e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032464 | 0.032464 | 0.032464 | 0.0 | 82.47 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 1.85 Comm | 0.004528 | 0.004528 | 0.004528 | 0.0 | 11.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.04 Other | | 0.001626 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077 -330.5275 -330.5275 87.998768 9.9225398 121.37597 132.69779 -330.5275 0 1078 -330.5275 -330.5275 87.998768 9.9225398 121.37597 132.69779 -330.5275 0 Loop time of 0.0345109 on 1 procs for 1 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.527501444 -330.527501444 -330.527501444 Force two-norm initial, final = 0.249587 0.249587 Force max component initial, final = 0.164452 0.164452 Final line search alpha, max atom move = 1.15982e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031231 | 0.031231 | 0.031231 | 0.0 | 90.50 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 3.13 Comm | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.001603 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078 -330.52238 -330.52238 119.69827 3.1443737 162.67138 193.27904 -330.52238 0 1079 -330.52238 -330.52238 119.69827 3.1443737 162.67138 193.27904 -330.52238 0 Loop time of 0.048245 on 1 procs for 1 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.52238011 -330.52238011 -330.52238011 Force two-norm initial, final = 0.339836 0.339836 Force max component initial, final = 0.23953 0.23953 Final line search alpha, max atom move = 7.96288e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029507 | 0.029507 | 0.029507 | 0.0 | 61.16 Neigh | 0.016388 | 0.016388 | 0.016388 | 0.0 | 33.97 Comm | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.04 Other | | 0.001763 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079 -330.51714 -330.51714 150.40443 -4.6535079 202.74858 253.11822 -330.51714 0 1100 -330.51897 -330.51897 49.613166 50.85287 79.464639 18.521989 -330.51897 0 1101 -330.51897 -330.51897 49.613166 50.85287 79.464639 18.521989 -330.51897 0 Loop time of 0.0890081 on 1 procs for 22 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.517143796 -330.518965211 -330.518965211 Force two-norm initial, final = 0.429884 0.121191 Force max component initial, final = 0.313688 0.0984865 Final line search alpha, max atom move = 6.64453e-07 6.54396e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076944 | 0.076944 | 0.076944 | 0.0 | 86.45 Neigh | 0.0071917 | 0.0071917 | 0.0071917 | 0.0 | 8.08 Comm | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 1.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.04 Other | | 0.003331 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101 -330.51409 -330.51409 79.697751 44.48459 117.24442 77.364244 -330.51409 0 1102 -330.51409 -330.51409 79.697751 44.48459 117.24442 77.364244 -330.51409 0 Loop time of 0.027153 on 1 procs for 1 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.514089198 -330.514089198 -330.514089198 Force two-norm initial, final = 0.184597 0.184597 Force max component initial, final = 0.145315 0.145315 Final line search alpha, max atom move = 2.62513e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025536 | 0.025536 | 0.025536 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.001202 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102 -330.50914 -330.50914 109.21127 37.091394 154.46562 136.07679 -330.50914 0 1103 -330.50914 -330.50914 109.21127 37.091394 154.46562 136.07679 -330.50914 0 Loop time of 0.028985 on 1 procs for 1 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.509136445 -330.509136445 -330.509136445 Force two-norm initial, final = 0.262578 0.262578 Force max component initial, final = 0.191447 0.191447 Final line search alpha, max atom move = 9.96279e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026446 | 0.026446 | 0.026446 | 0.0 | 91.24 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 2.53 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.001287 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103 -330.50413 -330.50413 137.78371 29.007228 190.77215 193.57175 -330.50413 0 1104 -330.50413 -330.50413 137.78371 29.007228 190.77215 193.57175 -330.50413 0 Loop time of 0.0472751 on 1 procs for 1 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.504126681 -330.504126681 -330.504126681 Force two-norm initial, final = 0.343849 0.343849 Force max component initial, final = 0.239916 0.239916 Final line search alpha, max atom move = 7.95007e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044321 | 0.044321 | 0.044321 | 0.0 | 93.75 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 1.50 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Other | | 0.00165 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104 -330.49908 -330.49908 166.75371 20.521742 227.13782 252.60157 -330.49908 0 1105 -330.49908 -330.49908 166.75371 20.521742 227.13782 252.60157 -330.49908 0 Loop time of 0.0479701 on 1 procs for 1 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.499077846 -330.499077846 -330.499077846 Force two-norm initial, final = 0.428882 0.428882 Force max component initial, final = 0.313079 0.313079 Final line search alpha, max atom move = 6.09223e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04414 | 0.04414 | 0.04414 | 0.0 | 92.02 Neigh | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 2.27 Comm | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.06 Other | | 0.002033 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105 -330.49401 -330.49401 193.91451 10.916542 261.77665 309.05033 -330.49401 0 1153 -330.49533 -330.49533 1.2727363 3.2262784 0.77845098 -0.18652046 -330.49533 0 Loop time of 0.169611 on 1 procs for 48 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.494007709 -330.495332572 -330.495332572 Force two-norm initial, final = 0.511232 0.0240272 Force max component initial, final = 0.383042 0.00660734 Final line search alpha, max atom move = 1.52588e-05 1.0082e-07 Iterations, force evaluations = 48 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14376 | 0.14376 | 0.14376 | 0.0 | 84.76 Neigh | 0.016797 | 0.016797 | 0.016797 | 0.0 | 9.90 Comm | 0.0029345 | 0.0029345 | 0.0029345 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.04 Other | | 0.006049 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153 -330.4906 -330.4906 27.796757 -5.3036097 33.787452 54.906428 -330.4906 0 1154 -330.4906 -330.4906 27.796757 -5.3036097 33.787452 54.906428 -330.4906 0 Loop time of 0.039659 on 1 procs for 1 steps with 116 atoms 30.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.490595205 -330.490595205 -330.490595205 Force two-norm initial, final = 0.0888915 0.0888915 Force max component initial, final = 0.0680648 0.0680648 Final line search alpha, max atom move = 1.1209e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036979 | 0.036979 | 0.036979 | 0.0 | 93.24 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 2.84 Comm | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.03 Other | | 0.001103 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154 -330.48587 -330.48587 52.999935 -14.707686 65.538712 108.16878 -330.48587 0 1179 -330.48621 -330.48621 66.497743 -34.103634 215.92373 17.673131 -330.48621 0 Loop time of 0.0825601 on 1 procs for 25 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.485871074 -330.486212041 -330.486212041 Force two-norm initial, final = 0.167 0.272664 Force max component initial, final = 0.134092 0.267723 Final line search alpha, max atom move = 1.65636e-07 4.43445e-08 Iterations, force evaluations = 25 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068211 | 0.068211 | 0.068211 | 0.0 | 82.62 Neigh | 0.0088282 | 0.0088282 | 0.0088282 | 0.0 | 10.69 Comm | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.06 Other | | 0.003741 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179 -330.48167 -330.48167 91.21331 -43.101816 246.61887 70.122879 -330.48167 0 1180 -330.48167 -330.48167 91.21331 -43.101816 246.61887 70.122879 -330.48167 0 Loop time of 0.018271 on 1 procs for 1 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.481671379 -330.481671379 -330.481671379 Force two-norm initial, final = 0.32353 0.32353 Force max component initial, final = 0.305718 0.305718 Final line search alpha, max atom move = 6.23891e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016192 | 0.016192 | 0.016192 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.14 Other | | 0.001573 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180 -330.47718 -330.47718 114.53192 -52.774095 275.98479 120.38508 -330.47718 0 1181 -330.47718 -330.47718 114.53192 -52.774095 275.98479 120.38508 -330.47718 0 Loop time of 0.0197349 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.477177323 -330.477177323 -330.477177323 Force two-norm initial, final = 0.381213 0.381213 Force max component initial, final = 0.342121 0.342121 Final line search alpha, max atom move = 5.57507e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017461 | 0.017461 | 0.017461 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001729 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181 -330.47275 -330.47275 137.1107 -62.840111 304.425 169.7472 -330.47275 0 1182 -330.47275 -330.47275 137.1107 -62.840111 304.425 169.7472 -330.47275 0 Loop time of 0.0200198 on 1 procs for 1 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 = -330.472748948 -330.472748948 -330.472748948 Force two-norm initial, final = 0.442637 0.442637 Force max component initial, final = 0.377377 0.377377 Final line search alpha, max atom move = 5.05423e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017654 | 0.017654 | 0.017654 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001811 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182 -330.4684 -330.4684 158.97633 -73.219706 331.89269 218.25601 -330.4684 0 1200 -330.46875 -330.46875 -2.7650583 -13.215928 28.067232 -23.146479 -330.46875 0 1230 -330.46888 -330.46888 36.263084 21.612691 40.220554 46.956008 -330.46888 0 Loop time of 0.0907209 on 1 procs for 48 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.468402761 -330.468879184 -330.468879184 Force two-norm initial, final = 0.505775 0.0823901 Force max component initial, final = 0.411427 0.058211 Final line search alpha, max atom move = 1.31064e-06 7.62939e-08 Iterations, force evaluations = 48 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060755 | 0.060755 | 0.060755 | 0.0 | 66.97 Neigh | 0.019975 | 0.019975 | 0.019975 | 0.0 | 22.02 Comm | 0.0032401 | 0.0032401 | 0.0032401 | 0.0 | 3.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.08 Other | | 0.006656 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230 -330.46483 -330.46483 56.466727 11.779555 65.687178 91.933448 -330.46483 0 1232 -330.46483 -330.46483 -13.25733 -43.787073 -5.0708724 9.0859555 -330.46483 0 Loop time of 0.020407 on 1 procs for 2 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.464831218 -330.464831458 -330.464831458 Force two-norm initial, final = 0.14144 0.0572884 Force max component initial, final = 0.113978 0.0542903 Final line search alpha, max atom move = 2.93426e-06 1.59302e-07 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017056 | 0.017056 | 0.017056 | 0.0 | 83.58 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 5.23 Comm | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.06 Other | | 0.001675 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232 -330.4609 -330.4609 6.040758 -53.416392 19.290435 52.24823 -330.4609 0 1233 -330.4609 -330.4609 6.040758 -53.416392 19.290435 52.24823 -330.4609 0 Loop time of 0.01736 on 1 procs for 1 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.460896628 -330.460896628 -330.460896628 Force two-norm initial, final = 0.0984817 0.0984817 Force max component initial, final = 0.0662297 0.0662297 Final line search alpha, max atom move = 1.15196e-06 7.62939e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014308 | 0.014308 | 0.014308 | 0.0 | 82.42 Neigh | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 6.27 Comm | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001417 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233 -330.45709 -330.45709 23.857562 -63.682006 42.274369 92.980324 -330.45709 0 1245 -330.45717 -330.45717 18.757733 25.889416 3.8845921 26.49919 -330.45717 0 Loop time of 0.0357912 on 1 procs for 12 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.457089466 -330.457173337 -330.457173337 Force two-norm initial, final = 0.153405 0.048248 Force max component initial, final = 0.115284 0.0328538 Final line search alpha, max atom move = 2.83688e-06 9.32026e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028886 | 0.028886 | 0.028886 | 0.0 | 80.71 Neigh | 0.002882 | 0.002882 | 0.002882 | 0.0 | 8.05 Comm | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.11 Other | | 0.002913 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245 -330.45357 -330.45357 35.51097 16.275328 25.461014 64.796569 -330.45357 0 1246 -330.45357 -330.45357 35.51097 16.275328 25.461014 64.796569 -330.45357 0 Loop time of 0.0200119 on 1 procs for 1 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 = -330.453571785 -330.453571785 -330.453571785 Force two-norm initial, final = 0.0899455 0.0899455 Force max component initial, final = 0.0803405 0.0803405 Final line search alpha, max atom move = 9.49633e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016471 | 0.016471 | 0.016471 | 0.0 | 82.30 Neigh | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 5.40 Comm | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001847 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246 -330.45013 -330.45013 51.255307 6.4898489 45.866471 101.4096 -330.45013 0 1255 -330.45019 -330.45019 7.0125815 27.035173 -5.6520664 -0.34536191 -330.45019 0 Loop time of 0.046622 on 1 procs for 9 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.450125627 -330.450186683 -330.450186683 Force two-norm initial, final = 0.140234 0.0393153 Force max component initial, final = 0.125737 0.0335237 Final line search alpha, max atom move = 4.76271e-06 1.59664e-07 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036592 | 0.036592 | 0.036592 | 0.0 | 78.49 Neigh | 0.0065739 | 0.0065739 | 0.0065739 | 0.0 | 14.10 Comm | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.06 Other | | 0.002301 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 14 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 : 1255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255 -330.44697 -330.44697 21.626357 17.928716 13.215279 33.735074 -330.44697 0 1256 -330.44697 -330.44697 21.626357 17.928716 13.215279 33.735074 -330.44697 0 Loop time of 0.0188961 on 1 procs for 1 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.446966993 -330.446966993 -330.446966993 Force two-norm initial, final = 0.0523813 0.0523813 Force max component initial, final = 0.0418297 0.0418297 Final line search alpha, max atom move = 3.64784e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015698 | 0.015698 | 0.015698 | 0.0 | 83.08 Neigh | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 5.84 Comm | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.06 Other | | 0.001526 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256 -330.44393 -330.44393 35.198864 8.9635292 30.943779 65.689283 -330.44393 0 1257 -330.44393 -330.44393 35.198864 8.9635292 30.943779 65.689283 -330.44393 0 Loop time of 0.020545 on 1 procs for 1 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.44392705 -330.44392705 -330.44392705 Force two-norm initial, final = 0.0924644 0.0924644 Force max component initial, final = 0.0814511 0.0814511 Final line search alpha, max atom move = 9.36684e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016512 | 0.016512 | 0.016512 | 0.0 | 80.37 Neigh | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 5.17 Comm | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.12 Other | | 0.002345 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257 -330.44108 -330.44108 47.733593 0.33065835 47.302343 95.567778 -330.44108 0 1271 -330.44121 -330.44121 45.120859 42.684071 38.601755 54.076752 -330.44121 0 Loop time of 0.040556 on 1 procs for 14 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.44107957 -330.441209383 -330.441209383 Force two-norm initial, final = 0.134462 0.0988513 Force max component initial, final = 0.118499 0.0670499 Final line search alpha, max atom move = 9.11744e-07 6.11323e-08 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028482 | 0.028482 | 0.028482 | 0.0 | 70.23 Neigh | 0.0083637 | 0.0083637 | 0.0083637 | 0.0 | 20.62 Comm | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.002361 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271 -330.4386 -330.4386 56.653736 34.875554 53.767914 81.317741 -330.4386 0 1274 -330.4386 -330.4386 31.829288 12.812214 29.645252 53.030398 -330.4386 0 Loop time of 0.0234308 on 1 procs for 3 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438600233 -330.438601781 -330.438601781 Force two-norm initial, final = 0.129623 0.0790422 Force max component initial, final = 0.10083 0.065756 Final line search alpha, max atom move = 1.16026e-06 7.62939e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018009 | 0.018009 | 0.018009 | 0.0 | 76.86 Neigh | 0.0029221 | 0.0029221 | 0.0029221 | 0.0 | 12.47 Comm | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.001736 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274 -330.43621 -330.43621 41.927113 5.0438144 42.969958 77.767566 -330.43621 0 1275 -330.43621 -330.43621 41.927113 5.0438144 42.969958 77.767566 -330.43621 0 Loop time of 0.0156651 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436205679 -330.436205679 -330.436205679 Force two-norm initial, final = 0.112949 0.112949 Force max component initial, final = 0.0964304 0.0964304 Final line search alpha, max atom move = 7.91182e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012768 | 0.012768 | 0.012768 | 0.0 | 81.51 Neigh | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 7.10 Comm | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.14 Other | | 0.001304 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275 -330.43403 -330.43403 51.409084 -1.8181629 55.410085 100.63533 -330.43403 0 1276 -330.43403 -330.43403 51.409084 -1.8181629 55.410085 100.63533 -330.43403 0 Loop time of 0.0287859 on 1 procs for 1 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.434033027 -330.434033027 -330.434033027 Force two-norm initial, final = 0.145724 0.145724 Force max component initial, final = 0.124786 0.124786 Final line search alpha, max atom move = 3.05699e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021103 | 0.021103 | 0.021103 | 0.0 | 73.31 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 2.47 Comm | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.006426 | | | 22.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3658 ave 3658 max 3658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276 -330.43209 -330.43209 59.814577 -7.9865648 66.417796 121.0125 -330.43209 0 1294 -330.43224 -330.43224 14.60712 5.7892683 22.008063 16.024028 -330.43224 0 Loop time of 0.080884 on 1 procs for 18 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.432090461 -330.432242478 -330.432242478 Force two-norm initial, final = 0.175351 0.0393505 Force max component initial, final = 0.150053 0.0272906 Final line search alpha, max atom move = 5.59122e-06 1.52588e-07 Iterations, force evaluations = 18 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055699 | 0.055699 | 0.055699 | 0.0 | 68.86 Neigh | 0.020303 | 0.020303 | 0.020303 | 0.0 | 25.10 Comm | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.05 Other | | 0.003291 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 17 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 : 1294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294 -330.43056 -330.43056 21.753838 0.36075447 31.297296 33.603465 -330.43056 0 1295 -330.43056 -330.43056 21.753838 0.36075447 31.297296 33.603465 -330.43056 0 Loop time of 0.038573 on 1 procs for 1 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430564655 -330.430564655 -330.430564655 Force two-norm initial, final = 0.0612969 0.0612969 Force max component initial, final = 0.0416696 0.0416696 Final line search alpha, max atom move = 1.83092e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013968 | 0.013968 | 0.013968 | 0.0 | 36.21 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 1.91 Comm | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.04 Other | | 0.02338 | | | 60.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295 -330.42913 -330.42913 27.967503 -4.207537 39.45725 48.652795 -330.42913 0 1300 -330.42913 -330.42913 26.544657 -5.2070144 37.93384 46.907147 -330.42913 0 1329 -330.42913 -330.42913 26.453935 -5.2699981 37.836499 46.795304 -330.42913 0 Loop time of 0.237974 on 1 procs for 34 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429129341 -330.429129435 -330.429129435 Force two-norm initial, final = 0.0822567 0.0794744 Force max component initial, final = 0.0603314 0.0580281 Final line search alpha, max atom move = 0.0215413 0.00125 Iterations, force evaluations = 34 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18089 | 0.18089 | 0.18089 | 0.0 | 76.01 Neigh | 0.043925 | 0.043925 | 0.043925 | 0.0 | 18.46 Comm | 0.0046279 | 0.0046279 | 0.0046279 | 0.0 | 1.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.05 Other | | 0.008384 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329 -330.42794 -330.42794 31.335601 -9.2472806 44.165904 59.088179 -330.42794 0 1336 -330.42801 -330.42801 14.676856 6.3890351 43.532099 -5.8905671 -330.42801 0 Loop time of 0.0335701 on 1 procs for 7 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.427943003 -330.428011605 -330.428011605 Force two-norm initial, final = 0.0969562 0.0582963 Force max component initial, final = 0.0732718 0.0539839 Final line search alpha, max atom move = 2.96966e-06 1.60314e-07 Iterations, force evaluations = 7 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029392 | 0.029392 | 0.029392 | 0.0 | 87.55 Neigh | 0.002202 | 0.002202 | 0.002202 | 0.0 | 6.56 Comm | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Other | | 0.001354 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336 -330.42709 -330.42709 18.613624 3.5090286 48.598737 3.733105 -330.42709 0 1337 -330.42709 -330.42709 18.613624 3.5090286 48.598737 3.733105 -330.42709 0 Loop time of 0.0307848 on 1 procs for 1 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.427091008 -330.427091008 -330.427091008 Force two-norm initial, final = 0.0635091 0.0635091 Force max component initial, final = 0.0602656 0.0602656 Final line search alpha, max atom move = 2.53192e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029006 | 0.029006 | 0.029006 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Other | | 0.001344 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337 -330.42642 -330.42642 21.430254 1.3446478 52.117234 10.828882 -330.42642 0 1338 -330.42642 -330.42642 21.430254 1.3446478 52.117234 10.828882 -330.42642 0 Loop time of 0.0276959 on 1 procs for 1 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426424659 -330.426424659 -330.426424659 Force two-norm initial, final = 0.0688129 0.0688129 Force max component initial, final = 0.0646288 0.0646288 Final line search alpha, max atom move = 2.36099e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013609 | 0.013609 | 0.013609 | 0.0 | 49.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.01364 | | | 49.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338 -330.42602 -330.42602 23.189488 -0.0067477886 54.298628 15.276584 -330.42602 0 1339 -330.42602 -330.42602 23.189488 -0.0067477886 54.298628 15.276584 -330.42602 0 Loop time of 0.0252018 on 1 procs for 1 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426015014 -330.426015014 -330.426015014 Force two-norm initial, final = 0.0727441 0.0727441 Force max component initial, final = 0.0673338 0.0673338 Final line search alpha, max atom move = 2.26614e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023428 | 0.023428 | 0.023428 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Other | | 0.001333 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339 -330.42586 -330.42586 24.060171 -0.29441962 55.026987 17.447945 -330.42586 0 1340 -330.42586 -330.42586 24.060171 -0.29441962 55.026987 17.447945 -330.42586 0 Loop time of 0.027602 on 1 procs for 1 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.425864137 -330.425864137 -330.425864137 Force two-norm initial, final = 0.0745086 0.0745086 Force max component initial, final = 0.068237 0.068237 Final line search alpha, max atom move = 2.23614e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026402 | 0.026402 | 0.026402 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.04 Other | | 0.0008931 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340 -330.42597 -330.42597 23.671013 0.062754819 54.287336 16.662947 -330.42597 0 1341 -330.42597 -330.42597 23.671013 0.062754819 54.287336 16.662947 -330.42597 0 Loop time of 0.0358481 on 1 procs for 1 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.425971758 -330.425971758 -330.425971758 Force two-norm initial, final = 0.0735836 0.0735836 Force max component initial, final = 0.0673198 0.0673198 Final line search alpha, max atom move = 2.26661e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033993 | 0.033993 | 0.033993 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Other | | 0.001422 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341 -330.42634 -330.42634 22.288024 1.4419135 52.116668 13.30549 -330.42634 0 1342 -330.42634 -330.42634 22.288024 1.4419135 52.116668 13.30549 -330.42634 0 Loop time of 0.0113111 on 1 procs for 1 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426338082 -330.426338082 -330.426338082 Force two-norm initial, final = 0.0702743 0.0702743 Force max component initial, final = 0.0646281 0.0646281 Final line search alpha, max atom move = 2.36102e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010144 | 0.010144 | 0.010144 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.13 Other | | 0.0008602 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342 -330.42696 -330.42696 19.942561 3.6710533 48.600171 7.5564579 -330.42696 0 1343 -330.42696 -330.42696 19.942561 3.6710533 48.600171 7.5564579 -330.42696 0 Loop time of 0.0113361 on 1 procs for 1 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426961154 -330.426961154 -330.426961154 Force two-norm initial, final = 0.0653234 0.0653234 Force max component initial, final = 0.0602674 0.0602674 Final line search alpha, max atom move = 2.53185e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010142 | 0.010142 | 0.010142 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.12 Other | | 0.0008814 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343 -330.42784 -330.42784 16.417892 6.5779125 43.536212 -0.86044668 -330.42784 0 1344 -330.42784 -330.42784 16.417892 6.5779125 43.536212 -0.86044668 -330.42784 0 Loop time of 0.0117478 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.427838649 -330.427838649 -330.427838649 Force two-norm initial, final = 0.0597352 0.0597352 Force max component initial, final = 0.0539877 0.0539877 Final line search alpha, max atom move = 2.82634e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010534 | 0.010534 | 0.010534 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.11 Other | | 0.0008941 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344 -330.42897 -330.42897 12.121031 10.561158 37.267067 -11.465133 -330.42897 0 1385 -330.42935 -330.42935 15.009053 11.099369 43.242164 -9.3143759 -330.42935 0 Loop time of 0.0675871 on 1 procs for 41 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.428966678 -330.42935387 -330.42935387 Force two-norm initial, final = 0.0564417 0.0625672 Force max component initial, final = 0.0462136 0.0536236 Final line search alpha, max atom move = 2.84554e-06 1.52588e-07 Iterations, force evaluations = 41 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045852 | 0.045852 | 0.045852 | 0.0 | 67.84 Neigh | 0.014713 | 0.014713 | 0.014713 | 0.0 | 21.77 Comm | 0.0024107 | 0.0024107 | 0.0024107 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.06 Other | | 0.004567 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385 -330.43072 -330.43072 9.5474091 15.742226 35.449149 -22.549148 -330.43072 0 1386 -330.43072 -330.43072 9.5474091 15.742226 35.449149 -22.549148 -330.43072 0 Loop time of 0.012192 on 1 procs for 1 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.430715056 -330.430715056 -330.430715056 Force two-norm initial, final = 0.0619862 0.0619862 Force max component initial, final = 0.0439591 0.0439591 Final line search alpha, max atom move = 1.73557e-06 7.62939e-08 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010888 | 0.010888 | 0.010888 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.10 Other | | 0.0009429 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386 -330.43231 -330.43231 2.9570925 20.947084 26.342661 -38.418467 -330.43231 0 1393 -330.43239 -330.43239 11.235547 -6.0844678 12.657618 27.133492 -330.43239 0 Loop time of 0.02053 on 1 procs for 7 steps with 116 atoms 116.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.432313493 -330.432389978 -330.432389978 Force two-norm initial, final = 0.0695833 0.0403601 Force max component initial, final = 0.0476412 0.033649 Final line search alpha, max atom move = 4.24909e-06 1.42977e-07 Iterations, force evaluations = 7 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016199 | 0.016199 | 0.016199 | 0.0 | 78.90 Neigh | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 10.20 Comm | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001568 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3672 ave 3672 max 3672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393 -330.43423 -330.43423 3.6858732 0.01508685 2.0897048 8.952828 -330.43423 0 1400 -330.43424 -330.43424 15.275147 20.441107 15.147207 10.237128 -330.43424 0 1402 -330.43424 -330.43424 9.2762267 13.837455 9.1028923 4.8883327 -330.43424 0 Loop time of 0.027967 on 1 procs for 9 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.434231926 -330.434240023 -330.434240023 Force two-norm initial, final = 0.0185774 0.0240322 Force max component initial, final = 0.0111019 0.0171592 Final line search alpha, max atom move = 1.77849e-05 3.05176e-07 Iterations, force evaluations = 9 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022125 | 0.022125 | 0.022125 | 0.0 | 79.11 Neigh | 0.0028396 | 0.0028396 | 0.0028396 | 0.0 | 10.15 Comm | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 3.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.11 Other | | 0.002048 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402 -330.43631 -330.43631 0.46957472 20.434461 -2.7295577 -16.296179 -330.43631 0 1405 -330.43631 -330.43631 17.094256 6.2806513 22.790871 22.211246 -330.43631 0 Loop time of 0.0167429 on 1 procs for 3 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.436305572 -330.43631121 -330.43631121 Force two-norm initial, final = 0.0357603 0.0426685 Force max component initial, final = 0.0253396 0.0282618 Final line search alpha, max atom move = 4.81578e-06 1.36102e-07 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014259 | 0.014259 | 0.014259 | 0.0 | 85.17 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 4.72 Comm | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.06 Other | | 0.0012 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405 -330.4386 -330.4386 6.9753043 13.22143 9.2844279 -1.5799452 -330.4386 0 1406 -330.4386 -330.4386 6.9753043 13.22143 9.2844279 -1.5799452 -330.4386 0 Loop time of 0.0134509 on 1 procs for 1 steps with 116 atoms 119.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.438595232 -330.438595232 -330.438595232 Force two-norm initial, final = 0.028783 0.028783 Force max component initial, final = 0.0163948 0.0163948 Final line search alpha, max atom move = 9.30706e-06 1.52588e-07 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011973 | 0.011973 | 0.011973 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.12 Other | | 0.001092 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406 -330.44108 -330.44108 -3.9577288 20.83928 -5.2698317 -27.442635 -330.44108 0 1408 -330.44109 -330.44109 12.903318 8.1411828 9.6454308 20.923342 -330.44109 0 Loop time of 0.0323482 on 1 procs for 2 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.441084157 -330.441088713 -330.441088713 Force two-norm initial, final = 0.0517012 0.0412705 Force max component initial, final = 0.0340294 0.025946 Final line search alpha, max atom move = 5.94956e-06 1.54367e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029574 | 0.029574 | 0.029574 | 0.0 | 91.43 Neigh | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 3.33 Comm | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Other | | 0.001198 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408 -330.44377 -330.44377 0.92373886 16.088247 -6.1229311 -7.1940996 -330.44377 0 1416 -330.44386 -330.44386 2.3317467 9.6518206 5.1115075 -7.7680878 -330.44386 0 Loop time of 0.07075 on 1 procs for 8 steps with 116 atoms 28.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.443774446 -330.443863174 -330.443863174 Force two-norm initial, final = 0.0435169 0.0233469 Force max component initial, final = 0.0199494 0.0119683 Final line search alpha, max atom move = 1.52588e-05 1.82622e-07 Iterations, force evaluations = 8 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044739 | 0.044739 | 0.044739 | 0.0 | 63.24 Neigh | 0.003293 | 0.003293 | 0.003293 | 0.0 | 4.65 Comm | 0.021242 | 0.021242 | 0.021242 | 0.0 | 30.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Other | | 0.001456 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416 -330.44678 -330.44678 -10.892711 18.174865 -12.257295 -38.595702 -330.44678 0 1419 -330.44679 -330.44679 8.3860416 13.20636 5.6627054 6.2890594 -330.44679 0 Loop time of 0.050663 on 1 procs for 3 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.446778505 -330.446785944 -330.446785944 Force two-norm initial, final = 0.0581954 0.0270407 Force max component initial, final = 0.0478584 0.0163751 Final line search alpha, max atom move = 9.31827e-06 1.52588e-07 Iterations, force evaluations = 3 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046897 | 0.046897 | 0.046897 | 0.0 | 92.57 Neigh | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 1.75 Comm | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.06 Other | | 0.002101 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419 -330.44988 -330.44988 -5.7400789 21.9493 -12.813711 -26.355825 -330.44988 0 1421 -330.44988 -330.44988 16.090803 15.62644 12.657271 19.988698 -330.44988 0 Loop time of 0.0135069 on 1 procs for 2 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.449876721 -330.449882638 -330.449882638 Force two-norm initial, final = 0.0522834 0.0435572 Force max component initial, final = 0.0326804 0.0247857 Final line search alpha, max atom move = 4.13248e-06 1.02426e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011434 | 0.011434 | 0.011434 | 0.0 | 84.65 Neigh | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 5.32 Comm | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.0009513 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421 -330.45314 -330.45314 0.66212314 24.420745 -7.2649646 -15.169411 -330.45314 0 1432 -330.45329 -330.45329 62.275869 84.66028 6.990917 95.176412 -330.45329 0 Loop time of 0.088064 on 1 procs for 11 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.453136157 -330.453285153 -330.453285153 Force two-norm initial, final = 0.0510811 0.158698 Force max component initial, final = 0.0302804 0.118014 Final line search alpha, max atom move = 3.72539e-07 4.3965e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081558 | 0.081558 | 0.081558 | 0.0 | 92.61 Neigh | 0.0021937 | 0.0021937 | 0.0021937 | 0.0 | 2.49 Comm | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.05 Other | | 0.003173 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432 -330.45675 -330.45675 45.70073 93.974237 -14.325242 57.453195 -330.45675 0 1433 -330.45675 -330.45675 45.70073 93.974237 -14.325242 57.453195 -330.45675 0 Loop time of 0.029696 on 1 procs for 1 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.456750997 -330.456750997 -330.456750997 Force two-norm initial, final = 0.139047 0.139047 Force max component initial, final = 0.116515 0.116515 Final line search alpha, max atom move = 3.27398e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028243 | 0.028243 | 0.028243 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.05 Other | | 0.001066 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433 -330.46035 -330.46035 28.216436 103.15931 -36.752981 18.242981 -330.46035 0 1438 -330.46037 -330.46037 17.335739 14.704688 19.317323 17.985205 -330.46037 0 Loop time of 0.0329199 on 1 procs for 5 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.460352166 -330.460368853 -330.460368853 Force two-norm initial, final = 0.140926 0.0475463 Force max component initial, final = 0.127904 0.0239533 Final line search alpha, max atom move = 3.18511e-06 7.62939e-08 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028466 | 0.028466 | 0.028466 | 0.0 | 86.47 Neigh | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 5.53 Comm | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.001911 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438 -330.46409 -330.46409 -1.370437 23.663014 -4.3221765 -23.452149 -330.46409 0 1444 -330.46421 -330.46421 -14.382735 -1.6340106 -53.80131 12.287114 -330.46421 0 Loop time of 0.0464721 on 1 procs for 6 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.464093923 -330.464210391 -330.464210391 Force two-norm initial, final = 0.0591832 0.0716786 Force max component initial, final = 0.0293392 0.0667036 Final line search alpha, max atom move = 2.49095e-06 1.66156e-07 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040908 | 0.040908 | 0.040908 | 0.0 | 88.03 Neigh | 0.0028691 | 0.0028691 | 0.0028691 | 0.0 | 6.17 Comm | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.06 Other | | 0.001874 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444 -330.4681 -330.4681 -34.14333 7.4679594 -78.722816 -31.175132 -330.4681 0 1452 -330.46822 -330.46822 35.294321 30.831703 37.689859 37.361402 -330.46822 0 Loop time of 0.0535929 on 1 procs for 8 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.468098649 -330.468219122 -330.468219122 Force two-norm initial, final = 0.109661 0.0784006 Force max component initial, final = 0.0976076 0.0467316 Final line search alpha, max atom move = 1.6326e-06 7.62939e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049647 | 0.049647 | 0.049647 | 0.0 | 92.64 Neigh | 0.001092 | 0.001092 | 0.001092 | 0.0 | 2.04 Comm | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.04 Other | | 0.002083 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452 -330.47226 -330.47226 14.239508 39.730679 11.416817 -8.428972 -330.47226 0 1453 -330.47226 -330.47226 14.239508 39.730679 11.416817 -8.428972 -330.47226 0 Loop time of 0.037627 on 1 procs for 1 steps with 116 atoms 31.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.472260691 -330.472260691 -330.472260691 Force two-norm initial, final = 0.0573685 0.0573685 Force max component initial, final = 0.0492582 0.0492582 Final line search alpha, max atom move = 3.09771e-06 1.52588e-07 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036068 | 0.036068 | 0.036068 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.03 Other | | 0.001173 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453 -330.47638 -330.47638 -7.6275927 48.543043 -16.048358 -55.377463 -330.47638 0 1456 -330.47639 -330.47639 -1.4811425 -5.6072511 -6.3012652 7.4650888 -330.47639 0 Loop time of 0.0368769 on 1 procs for 3 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.476376686 -330.476389751 -330.476389751 Force two-norm initial, final = 0.0998377 0.0374302 Force max component initial, final = 0.0686571 0.0118884 Final line search alpha, max atom move = 7.60825e-06 9.04502e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032459 | 0.032459 | 0.032459 | 0.0 | 88.02 Neigh | 0.0021539 | 0.0021539 | 0.0021539 | 0.0 | 5.84 Comm | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Other | | 0.001566 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456 -330.48057 -330.48057 -24.307269 2.7400382 -34.696471 -40.965374 -330.48057 0 1465 -330.48078 -330.48078 8.1359016 4.1876709 -2.108915 22.328949 -330.48078 0 Loop time of 0.0701468 on 1 procs for 9 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.480568617 -330.480779371 -330.480779371 Force two-norm initial, final = 0.082708 0.0397728 Force max component initial, final = 0.0507886 0.0276835 Final line search alpha, max atom move = 4.83123e-06 1.33746e-07 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038589 | 0.038589 | 0.038589 | 0.0 | 55.01 Neigh | 0.0033171 | 0.0033171 | 0.0033171 | 0.0 | 4.73 Comm | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Other | | 0.02716 | | | 38.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465 -330.48511 -330.48511 -15.833074 12.519194 -31.952543 -28.065874 -330.48511 0 1477 -330.48533 -330.48533 28.3246 30.746296 42.090698 12.136806 -330.48533 0 Loop time of 0.065043 on 1 procs for 12 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.485111655 -330.485329026 -330.485329026 Force two-norm initial, final = 0.0631422 0.0713336 Force max component initial, final = 0.0396132 0.0521817 Final line search alpha, max atom move = 1.46208e-06 7.62939e-08 Iterations, force evaluations = 12 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040053 | 0.040053 | 0.040053 | 0.0 | 61.58 Neigh | 0.021389 | 0.021389 | 0.021389 | 0.0 | 32.88 Comm | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.05 Other | | 0.002449 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477 -330.4898 -330.4898 3.4825757 38.990999 11.098836 -39.642107 -330.4898 0 1487 -330.48986 -330.48986 2.4365224 -2.9846509 -2.355505 12.649723 -330.48986 0 Loop time of 0.0762811 on 1 procs for 10 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.489799676 -330.489861365 -330.489861365 Force two-norm initial, final = 0.0757518 0.0235199 Force max component initial, final = 0.0491441 0.0156827 Final line search alpha, max atom move = 1.52588e-05 2.39299e-07 Iterations, force evaluations = 10 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04898 | 0.04898 | 0.04898 | 0.0 | 64.21 Neigh | 0.023361 | 0.023361 | 0.023361 | 0.0 | 30.62 Comm | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.04 Other | | 0.002548 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487 -330.49437 -330.49437 -23.428301 4.8556041 -34.458449 -40.682057 -330.49437 0 1489 -330.49437 -330.49437 12.104708 29.629355 3.9350309 2.7497375 -330.49437 0 Loop time of 0.051218 on 1 procs for 2 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.494370929 -330.494373443 -330.494373443 Force two-norm initial, final = 0.0698436 0.0430798 Force max component initial, final = 0.0504333 0.03673 Final line search alpha, max atom move = 3.94962e-06 1.4507e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047762 | 0.047762 | 0.047762 | 0.0 | 93.25 Neigh | 0.001148 | 0.001148 | 0.001148 | 0.0 | 2.24 Comm | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.05 Other | | 0.001697 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489 -330.49888 -330.49888 -14.549284 36.648703 -29.034868 -51.261686 -330.49888 0 1491 -330.49888 -330.49888 29.214815 40.271244 20.95467 26.41853 -330.49888 0 Loop time of 0.0287008 on 1 procs for 2 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.498876953 -330.498880587 -330.498880587 Force two-norm initial, final = 0.0932895 0.0743222 Force max component initial, final = 0.0635466 0.0499184 Final line search alpha, max atom move = 2.01037e-06 1.00354e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025908 | 0.025908 | 0.025908 | 0.0 | 90.27 Neigh | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 3.21 Comm | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.07 Other | | 0.001364 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491 -330.50336 -330.50336 1.4894759 46.654441 -13.084894 -29.101119 -330.50336 0 1499 -330.50357 -330.50357 7.6008806 16.293294 9.2512996 -2.7419515 -330.50357 0 Loop time of 0.049984 on 1 procs for 8 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.50336364 -330.503573095 -330.503573095 Force two-norm initial, final = 0.0878388 0.0351341 Force max component initial, final = 0.0578328 0.0201965 Final line search alpha, max atom move = 5.3179e-06 1.07403e-07 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029476 | 0.029476 | 0.029476 | 0.0 | 58.97 Neigh | 0.018208 | 0.018208 | 0.018208 | 0.0 | 36.43 Comm | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Other | | 0.001581 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499 -330.50814 -330.50814 -20.796637 22.51838 -26.025641 -58.882649 -330.50814 0 1500 -330.50815 -330.50815 25.321707 43.287657 19.750976 12.926487 -330.50815 0 1501 -330.50815 -330.50815 25.321707 43.287657 19.750976 12.926487 -330.50815 0 Loop time of 0.0290978 on 1 procs for 2 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.5081395 -330.508149475 -330.508149475 Force two-norm initial, final = 0.0902978 0.0688124 Force max component initial, final = 0.0729902 0.0536556 Final line search alpha, max atom move = 2.24353e-06 1.20378e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027008 | 0.027008 | 0.027008 | 0.0 | 92.82 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 2.41 Comm | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 1.32 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.04 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.05 Other | | 0.0009789 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501 -330.51266 -330.51266 -3.3957958 48.801854 -15.702576 -43.286666 -330.51266 0 1514 -330.5131 -330.5131 112.11296 81.57782 142.55428 112.20676 -330.5131 0 Loop time of 0.073787 on 1 procs for 13 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.512660768 -330.513098753 -330.513098753 Force two-norm initial, final = 0.0945612 0.247847 Force max component initial, final = 0.0604915 0.176696 Final line search alpha, max atom move = 1.34075e-07 2.36904e-08 Iterations, force evaluations = 13 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065113 | 0.065113 | 0.065113 | 0.0 | 88.24 Neigh | 0.004698 | 0.004698 | 0.004698 | 0.0 | 6.37 Comm | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.05 Other | | 0.002775 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514 -330.51772 -330.51772 82.497942 87.286715 105.41204 54.795069 -330.51772 0 1515 -330.51772 -330.51772 82.497942 87.286715 105.41204 54.795069 -330.51772 0 Loop time of 0.0256851 on 1 procs for 1 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.517720762 -330.517720762 -330.517720762 Force two-norm initial, final = 0.185548 0.185548 Force max component initial, final = 0.130647 0.130647 Final line search alpha, max atom move = 2.91986e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024262 | 0.024262 | 0.024262 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.00104 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515 -330.52225 -330.52225 52.927378 92.282981 68.160286 -1.6611333 -330.52225 0 1516 -330.52225 -330.52225 52.927378 92.282981 68.160286 -1.6611333 -330.52225 0 Loop time of 0.0312002 on 1 procs for 1 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.522250037 -330.522250037 -330.522250037 Force two-norm initial, final = 0.149628 0.149628 Force max component initial, final = 0.114375 0.114375 Final line search alpha, max atom move = 3.33527e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029563 | 0.029563 | 0.029563 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.001217 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516 -330.52667 -330.52667 23.356416 96.713043 30.704771 -57.348567 -330.52667 0 1523 -330.52672 -330.52672 33.383368 28.653734 30.186935 41.309434 -330.52672 0 Loop time of 0.0580249 on 1 procs for 7 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.526674297 -330.526715307 -330.526715307 Force two-norm initial, final = 0.157633 0.0931446 Force max component initial, final = 0.119865 0.051203 Final line search alpha, max atom move = 7.80777e-07 3.99781e-08 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035752 | 0.035752 | 0.035752 | 0.0 | 61.61 Neigh | 0.019521 | 0.019521 | 0.019521 | 0.0 | 33.64 Comm | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Other | | 0.001855 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523 -330.53103 -330.53103 3.4380613 32.935971 -7.9860189 -14.635768 -330.53103 0 1535 -330.53143 -330.53143 22.935129 16.484485 22.854984 29.465919 -330.53143 0 Loop time of 0.0559351 on 1 procs for 12 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.531032217 -330.531431387 -330.531431387 Force two-norm initial, final = 0.088622 0.0643326 Force max component initial, final = 0.0408201 0.0365198 Final line search alpha, max atom move = 1.71451e-06 6.26137e-08 Iterations, force evaluations = 12 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032321 | 0.032321 | 0.032321 | 0.0 | 57.78 Neigh | 0.020886 | 0.020886 | 0.020886 | 0.0 | 37.34 Comm | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.001772 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535 -330.53584 -330.53584 -6.485249 21.286357 -16.072906 -24.669198 -330.53584 0 1558 -330.53623 -330.53623 27.276918 13.989177 42.278066 25.563512 -330.53623 0 Loop time of 0.0994589 on 1 procs for 23 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.535835945 -330.536232222 -330.536232222 Force two-norm initial, final = 0.0558091 0.0653831 Force max component initial, final = 0.0305737 0.0523978 Final line search alpha, max atom move = 2.9121e-06 1.52588e-07 Iterations, force evaluations = 23 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083993 | 0.083993 | 0.083993 | 0.0 | 84.45 Neigh | 0.0093749 | 0.0093749 | 0.0093749 | 0.0 | 9.43 Comm | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.05 Other | | 0.004165 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558 -330.54054 -330.54054 -2.4772984 18.712744 2.5007183 -28.645357 -330.54054 0 1560 -330.54055 -330.54055 7.6599005 4.3633606 4.3141091 14.302232 -330.54055 0 Loop time of 0.0333729 on 1 procs for 2 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.540542624 -330.540545446 -330.540545446 Force two-norm initial, final = 0.0487483 0.0305542 Force max component initial, final = 0.0355003 0.0177253 Final line search alpha, max atom move = 1.10905e-05 1.96583e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030777 | 0.030777 | 0.030777 | 0.0 | 92.22 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 2.09 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.05 Other | | 0.001383 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560 -330.54468 -330.54468 -21.928575 8.9757892 -35.517052 -39.244463 -330.54468 0 1568 -330.54481 -330.54481 50.308324 43.30575 99.820133 7.7990887 -330.54481 0 Loop time of 0.0575809 on 1 procs for 8 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.544684973 -330.544814566 -330.544814566 Force two-norm initial, final = 0.0773424 0.13676 Force max component initial, final = 0.0486354 0.12371 Final line search alpha, max atom move = 6.16715e-07 7.62939e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052025 | 0.052025 | 0.052025 | 0.0 | 90.35 Neigh | 0.002749 | 0.002749 | 0.002749 | 0.0 | 4.77 Comm | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.04 Other | | 0.001953 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 7 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 : 1568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568 -330.54885 -330.54885 21.440562 48.333498 59.685478 -43.697289 -330.54885 0 1569 -330.54885 -330.54885 21.440562 48.333498 59.685478 -43.697289 -330.54885 0 Loop time of 0.047503 on 1 procs for 1 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.548846846 -330.548846846 -330.548846846 Force two-norm initial, final = 0.113283 0.113283 Force max component initial, final = 0.0739625 0.0739625 Final line search alpha, max atom move = 5.15761e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044596 | 0.044596 | 0.044596 | 0.0 | 93.88 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 1.51 Comm | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.04 Other | | 0.001623 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569 -330.55267 -330.55267 -6.379354 53.872931 19.740518 -92.751511 -330.55267 0 1571 -330.55269 -330.55269 15.442476 15.975969 10.838023 19.513437 -330.55269 0 Loop time of 0.030822 on 1 procs for 2 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.552674545 -330.552686957 -330.552686957 Force two-norm initial, final = 0.14172 0.054361 Force max component initial, final = 0.114938 0.0241832 Final line search alpha, max atom move = 2.78827e-06 6.74291e-08 Iterations, force evaluations = 2 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027508 | 0.027508 | 0.027508 | 0.0 | 89.25 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 3.45 Comm | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.05 Other | | 0.001736 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571 -330.5563 -330.5563 -11.597715 22.064 -28.996674 -27.860472 -330.5563 0 1586 -330.55677 -330.55677 24.596658 9.4860413 25.569144 38.734788 -330.55677 0 Loop time of 0.0628982 on 1 procs for 15 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.556302236 -330.55677468 -330.55677468 Force two-norm initial, final = 0.0805641 0.0677149 Force max component initial, final = 0.035932 0.0479995 Final line search alpha, max atom move = 2.491e-06 1.19567e-07 Iterations, force evaluations = 15 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048072 | 0.048072 | 0.048072 | 0.0 | 76.43 Neigh | 0.011693 | 0.011693 | 0.011693 | 0.0 | 18.59 Comm | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.002108 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586 -330.56033 -330.56033 -1.1573824 17.426399 -14.917995 -5.980551 -330.56033 0 1593 -330.56042 -330.56042 14.011511 23.578399 7.7500308 10.706104 -330.56042 0 Loop time of 0.053817 on 1 procs for 7 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.560332879 -330.56042256 -330.56042256 Force two-norm initial, final = 0.0471262 0.0410901 Force max component initial, final = 0.0215936 0.0292162 Final line search alpha, max atom move = 4.38138e-06 1.28007e-07 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048052 | 0.048052 | 0.048052 | 0.0 | 89.29 Neigh | 0.0028591 | 0.0028591 | 0.0028591 | 0.0 | 5.31 Comm | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.002049 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593 -330.56375 -330.56375 -10.643831 32.634493 -32.672225 -31.893762 -330.56375 0 1595 -330.56376 -330.56376 22.165166 32.304493 13.211851 20.979154 -330.56376 0 Loop time of 0.026813 on 1 procs for 2 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.563751785 -330.563761582 -330.563761582 Force two-norm initial, final = 0.0731621 0.055311 Force max component initial, final = 0.0404846 0.0400263 Final line search alpha, max atom move = 2.55215e-06 1.02153e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011912 | 0.011912 | 0.011912 | 0.0 | 44.43 Neigh | 0.013366 | 0.013366 | 0.013366 | 0.0 | 49.85 Comm | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Other | | 0.001063 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595 -330.56681 -330.56681 -0.5415385 42.777623 -26.396374 -18.005864 -330.56681 0 1600 -330.56694 -330.56694 61.871032 74.966924 31.511343 79.134829 -330.56694 0 1604 -330.56694 -330.56694 26.247862 19.502071 33.447837 25.793678 -330.56694 0 Loop time of 0.0666721 on 1 procs for 9 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.56681484 -330.566941409 -330.566941409 Force two-norm initial, final = 0.07224 0.0652411 Force max component initial, final = 0.0530046 0.0414454 Final line search alpha, max atom move = 1.5433e-06 6.39627e-08 Iterations, force evaluations = 9 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023881 | 0.023881 | 0.023881 | 0.0 | 35.82 Neigh | 0.0036097 | 0.0036097 | 0.0036097 | 0.0 | 5.41 Comm | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 1.50 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.04 Other | | 0.03814 | | | 57.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 1604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604 -330.56977 -330.56977 5.3299464 32.023868 -6.1474493 -9.8865794 -330.56977 0 1613 -330.56985 -330.56985 9.8235739 33.616945 20.360641 -24.506865 -330.56985 0 Loop time of 0.0697031 on 1 procs for 9 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.569767668 -330.569852142 -330.569852142 Force two-norm initial, final = 0.0500047 0.0646742 Force max component initial, final = 0.0396788 0.0416523 Final line search alpha, max atom move = 1.56358e-06 6.51267e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059207 | 0.059207 | 0.059207 | 0.0 | 84.94 Neigh | 0.0062196 | 0.0062196 | 0.0062196 | 0.0 | 8.92 Comm | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.05 Other | | 0.002919 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613 -330.57235 -330.57235 -8.7455427 47.692234 -18.208822 -55.72004 -330.57235 0 1615 -330.57236 -330.57236 22.645521 26.086534 15.098713 26.751315 -330.57236 0 Loop time of 0.0328789 on 1 procs for 2 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.572352966 -330.572363801 -330.572363801 Force two-norm initial, final = 0.099814 0.0605849 Force max component initial, final = 0.069039 0.0331469 Final line search alpha, max atom move = 2.94556e-06 9.76364e-08 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030222 | 0.030222 | 0.030222 | 0.0 | 91.92 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 2.12 Comm | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001481 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 1615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615 -330.57453 -330.57453 6.2547694 42.550134 -22.650643 -1.1351833 -330.57453 0 1623 -330.57466 -330.57466 4.7463474 -8.1779487 8.589019 13.827972 -330.57466 0 Loop time of 0.0370591 on 1 procs for 8 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.57453154 -330.574660705 -330.574660705 Force two-norm initial, final = 0.0722026 0.0318357 Force max component initial, final = 0.0527194 0.0171331 Final line search alpha, max atom move = 9.16485e-06 1.57022e-07 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033547 | 0.033547 | 0.033547 | 0.0 | 90.52 Neigh | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 3.71 Comm | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Other | | 0.001519 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623 -330.57651 -330.57651 -9.064865 11.228762 -28.757921 -9.6654358 -330.57651 0 1625 -330.57651 -330.57651 18.135037 24.439995 11.887144 18.077972 -330.57651 0 Loop time of 0.026119 on 1 procs for 2 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.576506825 -330.576509231 -330.576509231 Force two-norm initial, final = 0.0465052 0.0467901 Force max component initial, final = 0.035631 0.03028 Final line search alpha, max atom move = 3.5334e-06 1.06991e-07 Iterations, force evaluations = 2 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023706 | 0.023706 | 0.023706 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.00183 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625 -330.57797 -330.57797 7.6936089 46.243179 -23.722245 0.55989248 -330.57797 0 1626 -330.57797 -330.57797 7.6936089 46.243179 -23.722245 0.55989248 -330.57797 0 Loop time of 0.032824 on 1 procs for 1 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.577974726 -330.577974726 -330.577974726 Force two-norm initial, final = 0.0694675 0.0694675 Force max component initial, final = 0.0572937 0.0572937 Final line search alpha, max atom move = 1.33163e-06 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030372 | 0.030372 | 0.030372 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.001876 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626 -330.57903 -330.57903 0.090596441 71.040107 -58.532869 -12.235448 -330.57903 0 1645 -330.57927 -330.57927 31.252473 38.744827 8.8213443 46.191249 -330.57927 0 Loop time of 0.106588 on 1 procs for 19 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.57903207 -330.579270281 -330.579270281 Force two-norm initial, final = 0.118555 0.0793086 Force max component initial, final = 0.0880162 0.0572297 Final line search alpha, max atom move = 1.0326e-06 5.90951e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078942 | 0.078942 | 0.078942 | 0.0 | 74.06 Neigh | 0.022801 | 0.022801 | 0.022801 | 0.0 | 21.39 Comm | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.04 Other | | 0.00331 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645 -330.57992 -330.57992 26.977603 66.838526 -24.892484 38.986767 -330.57992 0 1646 -330.57992 -330.57992 26.977603 66.838526 -24.892484 38.986767 -330.57992 0 Loop time of 0.0168478 on 1 procs for 1 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.579924264 -330.579924264 -330.579924264 Force two-norm initial, final = 0.10349 0.10349 Force max component initial, final = 0.082808 0.082808 Final line search alpha, max atom move = 9.21336e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011567 | 0.011567 | 0.011567 | 0.0 | 68.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.004918 | | | 29.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646 -330.58012 -330.58012 25.236528 97.453221 -57.847269 36.103634 -330.58012 0 1647 -330.58012 -330.58012 25.236528 97.453221 -57.847269 36.103634 -330.58012 0 Loop time of 0.033319 on 1 procs for 1 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.580117641 -330.580117641 -330.580117641 Force two-norm initial, final = 0.14926 0.14926 Force max component initial, final = 0.120737 0.120737 Final line search alpha, max atom move = 3.1595e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031378 | 0.031378 | 0.031378 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.001447 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:00:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08964 4.08964 4.08964 Created orthogonal box = (0 0 0) to (5.00877 2.89181 136.947) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67836 5.78363 7.08347 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.46933 -329.46933 3068.8768 -108.14086 -108.14086 9422.9122 -329.46933 0 100 -330.17112 -330.17112 -92.774079 -94.005178 -83.220955 -101.0961 -330.17112 0 180 -330.17815 -330.17815 57.218092 72.284524 85.99927 13.370482 -330.17815 0 Loop time of 0.339071 on 1 procs for 180 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.469326478 -330.178152692 -330.178152692 Force two-norm initial, final = 12.6315 0.14292 Force max component initial, final = 11.6662 0.106764 Final line search alpha, max atom move = 3.92681e-07 4.1924e-08 Iterations, force evaluations = 180 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18652 | 0.18652 | 0.18652 | 0.0 | 55.01 Neigh | 0.12104 | 0.12104 | 0.12104 | 0.0 | 35.70 Comm | 0.010108 | 0.010108 | 0.010108 | 0.0 | 2.98 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02138 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 170 Dangerous builds = 116 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 -330.34582 -330.34582 -761.61805 14.214281 -42.526851 -2256.5416 -330.34582 0 200 -330.54982 -330.54982 33.026282 -61.271082 -305.04242 465.39235 -330.54982 0 300 -330.58896 -330.58896 -137.13998 36.249534 -348.80753 -98.861933 -330.58896 0 331 -330.59083 -330.59083 18.182741 9.9590775 65.387305 -20.798159 -330.59083 0 Loop time of 0.207951 on 1 procs for 151 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.345822929 -330.59083486 -330.59083486 Force two-norm initial, final = 3.00357 0.0965683 Force max component initial, final = 2.79942 0.0809351 Final line search alpha, max atom move = 9.70854e-07 7.85761e-08 Iterations, force evaluations = 151 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13685 | 0.13685 | 0.13685 | 0.0 | 65.81 Neigh | 0.049113 | 0.049113 | 0.049113 | 0.0 | 23.62 Comm | 0.0076585 | 0.0076585 | 0.0076585 | 0.0 | 3.68 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01429 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331 -330.3787 -330.3787 1224.3602 -653.93046 1731.644 2595.367 -330.3787 0 389 -330.42728 -330.42728 36.586641 67.340909 25.872756 16.546257 -330.42728 0 Loop time of 0.080637 on 1 procs for 58 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.378703866 -330.427275968 -330.427275968 Force two-norm initial, final = 4.01994 0.104614 Force max component initial, final = 3.21398 0.0836031 Final line search alpha, max atom move = 5.64891e-07 4.72266e-08 Iterations, force evaluations = 58 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054644 | 0.054644 | 0.054644 | 0.0 | 67.77 Neigh | 0.017416 | 0.017416 | 0.017416 | 0.0 | 21.60 Comm | 0.0029125 | 0.0029125 | 0.0029125 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.08 Other | | 0.005597 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389 -330.42709 -330.42709 40.741707 67.749639 27.999373 26.476109 -330.42709 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389 -330.42709 -330.42709 40.741707 67.749639 27.999373 26.476109 -330.42709 0 390 -330.42709 -330.42709 40.741707 67.749639 27.999373 26.476109 -330.42709 0 Loop time of 0.012105 on 1 procs for 1 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.427092149 -330.427092149 -330.427092149 Force two-norm initial, final = 0.109115 0.109115 Force max component initial, final = 0.0839928 0.0839928 Final line search alpha, max atom move = 9.08339e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010775 | 0.010775 | 0.010775 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.12 Other | | 0.0009949 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 390 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390 -330.42697 -330.42697 44.470037 68.174127 29.681786 35.554197 -330.42697 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390 -330.42697 -330.42697 44.470037 68.174127 29.681786 35.554197 -330.42697 0 391 -330.42697 -330.42697 44.470037 68.174127 29.681786 35.554197 -330.42697 0 Loop time of 0.0121429 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426974389 -330.426974389 -330.426974389 Force two-norm initial, final = 0.114294 0.114294 Force max component initial, final = 0.0845191 0.0845191 Final line search alpha, max atom move = 9.02683e-07 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010842 | 0.010842 | 0.010842 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.10 Other | | 0.0009551 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 391 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391 -330.42692 -330.42692 47.913718 68.933405 30.851148 43.956601 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391 -330.42692 -330.42692 47.913718 68.933405 30.851148 43.956601 -330.42692 0 392 -330.42692 -330.42692 47.913718 68.933405 30.851148 43.956601 -330.42692 0 Loop time of 0.014298 on 1 procs for 1 steps with 116 atoms 111.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426922823 -330.426922823 -330.426922823 Force two-norm initial, final = 0.120033 0.120033 Force max component initial, final = 0.0854604 0.0854604 Final line search alpha, max atom move = 4.4637e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012666 | 0.012666 | 0.012666 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.34 Other | | 0.001187 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 392 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392 -330.42694 -330.42694 51.256169 70.101949 32.051463 51.615095 -330.42694 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392 -330.42694 -330.42694 51.256169 70.101949 32.051463 51.615095 -330.42694 0 393 -330.42694 -330.42694 51.256169 70.101949 32.051463 51.615095 -330.42694 0 Loop time of 0.0140491 on 1 procs for 1 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.4269371 -330.4269371 -330.4269371 Force two-norm initial, final = 0.126265 0.126265 Force max component initial, final = 0.0869091 0.0869091 Final line search alpha, max atom move = 4.3893e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011799 | 0.011799 | 0.011799 | 0.0 | 83.98 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 5.53 Comm | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.07 Other | | 0.001063 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 393 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393 -330.42692 -330.42692 49.586892 69.476648 31.435385 47.848642 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393 -330.42692 -330.42692 49.586892 69.476648 31.435385 47.848642 -330.42692 0 394 -330.42692 -330.42692 49.586892 69.476648 31.435385 47.848642 -330.42692 0 Loop time of 0.0153971 on 1 procs for 1 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.42692167 -330.42692167 -330.42692167 Force two-norm initial, final = 0.123091 0.123091 Force max component initial, final = 0.0861339 0.0861339 Final line search alpha, max atom move = 4.4288e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013667 | 0.013667 | 0.013667 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001288 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 394 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394 -330.42692 -330.42692 47.913718 68.933405 30.851148 43.956601 -330.42692 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394 -330.42692 -330.42692 47.913718 68.933405 30.851148 43.956601 -330.42692 0 395 -330.42692 -330.42692 47.913718 68.933405 30.851148 43.956601 -330.42692 0 Loop time of 0.019841 on 1 procs for 1 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426922823 -330.426922823 -330.426922823 Force two-norm initial, final = 0.120033 0.120033 Force max component initial, final = 0.0854604 0.0854604 Final line search alpha, max atom move = 4.4637e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017332 | 0.017332 | 0.017332 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001917 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 395 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 396 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 Loop time of 0.0129631 on 1 procs for 1 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920203 -330.426920203 -330.426920203 Force two-norm initial, final = 0.121533 0.121533 Force max component initial, final = 0.0857741 0.0857741 Final line search alpha, max atom move = 4.44738e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011573 | 0.011573 | 0.011573 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.12 Other | | 0.00104 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396 -330.42692 -330.42692 49.586892 69.476648 31.435385 47.848642 -330.42692 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396 -330.42692 -330.42692 49.586892 69.476648 31.435385 47.848642 -330.42692 0 397 -330.42692 -330.42692 49.586892 69.476648 31.435385 47.848642 -330.42692 0 Loop time of 0.0143249 on 1 procs for 1 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.42692167 -330.42692167 -330.42692167 Force two-norm initial, final = 0.123091 0.123091 Force max component initial, final = 0.0861339 0.0861339 Final line search alpha, max atom move = 4.4288e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012699 | 0.012699 | 0.012699 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.14 Other | | 0.001216 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 397 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397 -330.42692 -330.42692 49.161576 69.325626 31.275119 46.883984 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397 -330.42692 -330.42692 49.161576 69.325626 31.275119 46.883984 -330.42692 0 398 -330.42692 -330.42692 49.161576 69.325626 31.275119 46.883984 -330.42692 0 Loop time of 0.0129931 on 1 procs for 1 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920423 -330.426920423 -330.426920423 Force two-norm initial, final = 0.122301 0.122301 Force max component initial, final = 0.0859467 0.0859467 Final line search alpha, max atom move = 4.43845e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011594 | 0.011594 | 0.011594 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.12 Other | | 0.001009 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 399 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 Loop time of 0.0136399 on 1 procs for 1 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920203 -330.426920203 -330.426920203 Force two-norm initial, final = 0.121533 0.121533 Force max component initial, final = 0.0857741 0.0857741 Final line search alpha, max atom move = 4.44738e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012141 | 0.012141 | 0.012141 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.09 Other | | 0.001133 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399 -330.42692 -330.42692 48.325101 69.051896 30.985663 44.937745 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399 -330.42692 -330.42692 48.325101 69.051896 30.985663 44.937745 -330.42692 0 400 -330.42692 -330.42692 48.325101 69.051896 30.985663 44.937745 -330.42692 0 Loop time of 0.0155439 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426921004 -330.426921004 -330.426921004 Force two-norm initial, final = 0.120771 0.120771 Force max component initial, final = 0.0856073 0.0856073 Final line search alpha, max atom move = 4.45604e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013789 | 0.013789 | 0.013789 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001339 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 400 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400 -330.42692 -330.42692 48.533906 69.117903 31.055575 45.428239 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400 -330.42692 -330.42692 48.533906 69.117903 31.055575 45.428239 -330.42692 0 401 -330.42692 -330.42692 48.533906 69.117903 31.055575 45.428239 -330.42692 0 Loop time of 0.017561 on 1 procs for 1 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920477 -330.426920477 -330.426920477 Force two-norm initial, final = 0.12115 0.12115 Force max component initial, final = 0.0856891 0.0856891 Final line search alpha, max atom move = 4.45179e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015504 | 0.015504 | 0.015504 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.15 Other | | 0.001561 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 402 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 Loop time of 0.0131159 on 1 procs for 1 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920203 -330.426920203 -330.426920203 Force two-norm initial, final = 0.121533 0.121533 Force max component initial, final = 0.0857741 0.0857741 Final line search alpha, max atom move = 4.44738e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011719 | 0.011719 | 0.011719 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.12 Other | | 0.00102 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402 -330.42692 -330.42692 48.951435 69.254042 31.200067 46.400198 -330.42692 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402 -330.42692 -330.42692 48.951435 69.254042 31.200067 46.400198 -330.42692 0 403 -330.42692 -330.42692 48.951435 69.254042 31.200067 46.400198 -330.42692 0 Loop time of 0.0145209 on 1 procs for 1 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920185 -330.426920185 -330.426920185 Force two-norm initial, final = 0.121914 0.121914 Force max component initial, final = 0.0858579 0.0858579 Final line search alpha, max atom move = 4.44304e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012847 | 0.012847 | 0.012847 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001263 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403 -330.42692 -330.42692 49.161576 69.325626 31.275119 46.883984 -330.42692 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403 -330.42692 -330.42692 49.161576 69.325626 31.275119 46.883984 -330.42692 0 404 -330.42692 -330.42692 49.161576 69.325626 31.275119 46.883984 -330.42692 0 Loop time of 0.0144811 on 1 procs for 1 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920423 -330.426920423 -330.426920423 Force two-norm initial, final = 0.122301 0.122301 Force max component initial, final = 0.0859467 0.0859467 Final line search alpha, max atom move = 4.43845e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012905 | 0.012905 | 0.012905 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.07 Other | | 0.00118 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 404 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404 -330.42692 -330.42692 49.056235 69.289417 31.237168 46.642121 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404 -330.42692 -330.42692 49.056235 69.289417 31.237168 46.642121 -330.42692 0 405 -330.42692 -330.42692 49.056235 69.289417 31.237168 46.642121 -330.42692 0 Loop time of 0.015424 on 1 procs for 1 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920272 -330.426920272 -330.426920272 Force two-norm initial, final = 0.122107 0.122107 Force max component initial, final = 0.0859018 0.0859018 Final line search alpha, max atom move = 4.44077e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013654 | 0.013654 | 0.013654 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001336 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 405 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405 -330.42692 -330.42692 48.951435 69.254042 31.200067 46.400198 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405 -330.42692 -330.42692 48.951435 69.254042 31.200067 46.400198 -330.42692 0 406 -330.42692 -330.42692 48.951435 69.254042 31.200067 46.400198 -330.42692 0 Loop time of 0.013494 on 1 procs for 1 steps with 116 atoms 118.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920185 -330.426920185 -330.426920185 Force two-norm initial, final = 0.121914 0.121914 Force max component initial, final = 0.0858579 0.0858579 Final line search alpha, max atom move = 4.44304e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012021 | 0.012021 | 0.012021 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.10 Other | | 0.001087 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 406 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406 -330.42692 -330.42692 48.847443 69.219839 31.163832 46.158658 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406 -330.42692 -330.42692 48.847443 69.219839 31.163832 46.158658 -330.42692 0 407 -330.42692 -330.42692 48.847443 69.219839 31.163832 46.158658 -330.42692 0 Loop time of 0.01372 on 1 procs for 1 steps with 116 atoms 116.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920162 -330.426920162 -330.426920162 Force two-norm initial, final = 0.121723 0.121723 Force max component initial, final = 0.0858155 0.0858155 Final line search alpha, max atom move = 4.44523e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01215 | 0.01215 | 0.01215 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001183 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 407 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 408 -330.42692 -330.42692 48.743863 69.186433 31.128347 45.916809 -330.42692 0 Loop time of 0.0173328 on 1 procs for 1 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920203 -330.426920203 -330.426920203 Force two-norm initial, final = 0.121533 0.121533 Force max component initial, final = 0.0857741 0.0857741 Final line search alpha, max atom move = 4.44738e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015253 | 0.015253 | 0.015253 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.0016 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408 -330.42692 -330.42692 48.795612 69.203037 31.146026 46.037773 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408 -330.42692 -330.42692 48.795612 69.203037 31.146026 46.037773 -330.42692 0 409 -330.42692 -330.42692 48.795612 69.203037 31.146026 46.037773 -330.42692 0 Loop time of 0.014729 on 1 procs for 1 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920175 -330.426920175 -330.426920175 Force two-norm initial, final = 0.121628 0.121628 Force max component initial, final = 0.0857947 0.0857947 Final line search alpha, max atom move = 4.44631e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013086 | 0.013086 | 0.013086 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.00121 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409 -330.42692 -330.42692 48.847443 69.219839 31.163832 46.158658 -330.42692 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409 -330.42692 -330.42692 48.847443 69.219839 31.163832 46.158658 -330.42692 0 410 -330.42692 -330.42692 48.847443 69.219839 31.163832 46.158658 -330.42692 0 Loop time of 0.015902 on 1 procs for 1 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920162 -330.426920162 -330.426920162 Force two-norm initial, final = 0.121723 0.121723 Force max component initial, final = 0.0858155 0.0858155 Final line search alpha, max atom move = 4.44523e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013981 | 0.013981 | 0.013981 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.12 Other | | 0.001461 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 410 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410 -330.42692 -330.42692 48.899423 69.2369 31.181846 46.279524 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410 -330.42692 -330.42692 48.899423 69.2369 31.181846 46.279524 -330.42692 0 411 -330.42692 -330.42692 48.899423 69.2369 31.181846 46.279524 -330.42692 0 Loop time of 0.0194921 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920166 -330.426920166 -330.426920166 Force two-norm initial, final = 0.121818 0.121818 Force max component initial, final = 0.0858367 0.0858367 Final line search alpha, max atom move = 4.44414e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017062 | 0.017062 | 0.017062 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001869 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 411 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411 -330.42692 -330.42692 48.873415 69.228337 31.172813 46.219094 -330.42692 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411 -330.42692 -330.42692 48.873415 69.228337 31.172813 46.219094 -330.42692 0 412 -330.42692 -330.42692 48.873415 69.228337 31.172813 46.219094 -330.42692 0 Loop time of 0.0133209 on 1 procs for 1 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920162 -330.426920162 -330.426920162 Force two-norm initial, final = 0.12177 0.12177 Force max component initial, final = 0.085826 0.085826 Final line search alpha, max atom move = 4.44468e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011843 | 0.011843 | 0.011843 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001112 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412 -330.42692 -330.42692 48.847443 69.219839 31.163832 46.158658 -330.42692 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412 -330.42692 -330.42692 48.847443 69.219839 31.163832 46.158658 -330.42692 0 413 -330.42692 -330.42692 48.847443 69.219839 31.163832 46.158658 -330.42692 0 Loop time of 0.0152421 on 1 procs for 1 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.426920162 -330.426920162 -330.426920162 Force two-norm initial, final = 0.121723 0.121723 Force max component initial, final = 0.0858155 0.0858155 Final line search alpha, max atom move = 4.44523e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013402 | 0.013402 | 0.013402 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001351 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08964 4.08964 4.08964 Created orthogonal box = (0 0 0) to (5.00877 2.89181 136.947) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67836 5.78363 7.08347 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.46933 -329.46933 3068.8768 -108.14086 -108.14086 9422.9122 -329.46933 0 100 -330.17112 -330.17112 -92.774079 -94.005178 -83.220955 -101.0961 -330.17112 0 180 -330.17815 -330.17815 57.218092 72.284524 85.99927 13.370482 -330.17815 0 Loop time of 0.580096 on 1 procs for 180 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.469326478 -330.178152692 -330.178152692 Force two-norm initial, final = 12.6315 0.14292 Force max component initial, final = 11.6662 0.106764 Final line search alpha, max atom move = 3.92681e-07 4.1924e-08 Iterations, force evaluations = 180 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4069 | 0.4069 | 0.4069 | 0.0 | 70.14 Neigh | 0.12769 | 0.12769 | 0.12769 | 0.0 | 22.01 Comm | 0.010677 | 0.010677 | 0.010677 | 0.0 | 1.84 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03481 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15523 ave 15523 max 15523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15523 Ave neighs/atom = 133.819 Neighbor list builds = 170 Dangerous builds = 116 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180 -330.34582 -330.34582 -761.61805 14.214281 -42.526851 -2256.5416 -330.34582 0 200 -330.54982 -330.54982 33.026282 -61.271082 -305.04242 465.39235 -330.54982 0 300 -330.58896 -330.58896 -137.13998 36.249534 -348.80753 -98.861933 -330.58896 0 331 -330.59083 -330.59083 18.182741 9.9590775 65.387305 -20.798159 -330.59083 0 Loop time of 0.488003 on 1 procs for 151 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.345822929 -330.59083486 -330.59083486 Force two-norm initial, final = 3.00357 0.0965683 Force max component initial, final = 2.79942 0.0809351 Final line search alpha, max atom move = 9.70854e-07 7.85761e-08 Iterations, force evaluations = 151 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28711 | 0.28711 | 0.28711 | 0.0 | 58.83 Neigh | 0.14693 | 0.14693 | 0.14693 | 0.0 | 30.11 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 4.55 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03173 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331 -330.57401 -330.57401 522.52723 124.00579 183.79473 1259.7812 -330.57401 0 368 -330.57974 -330.57974 52.944148 43.755077 72.996392 42.080977 -330.57974 0 Loop time of 0.144466 on 1 procs for 37 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.574009761 -330.579741834 -330.579741834 Force two-norm initial, final = 1.59348 0.122818 Force max component initial, final = 1.56005 0.0904532 Final line search alpha, max atom move = 6.35586e-07 5.74908e-08 Iterations, force evaluations = 37 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10234 | 0.10234 | 0.10234 | 0.0 | 70.84 Neigh | 0.033786 | 0.033786 | 0.033786 | 0.0 | 23.39 Comm | 0.0028498 | 0.0028498 | 0.0028498 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.04 Other | | 0.005431 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368 -330.3799 -330.3799 1026.7852 -631.44687 1647.2708 2064.5317 -330.3799 0 400 -330.41726 -330.41726 -29.709704 -26.283758 -59.334608 -3.5107452 -330.41726 0 437 -330.4223 -330.4223 14.532617 33.080087 -23.046696 33.564458 -330.4223 0 Loop time of 0.268598 on 1 procs for 69 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.37990298 -330.422303111 -330.422303111 Force two-norm initial, final = 3.43732 0.0734408 Force max component initial, final = 2.55773 0.0415722 Final line search alpha, max atom move = 1.83522e-06 7.62939e-08 Iterations, force evaluations = 69 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20208 | 0.20208 | 0.20208 | 0.0 | 75.24 Neigh | 0.04125 | 0.04125 | 0.04125 | 0.0 | 15.36 Comm | 0.016728 | 0.016728 | 0.016728 | 0.0 | 6.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Other | | 0.008419 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 74 Dangerous builds = 57 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 437 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437 -330.42219 -330.42219 14.956053 32.688939 -22.621228 34.80045 -330.42219 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437 -330.42219 -330.42219 14.956053 32.688939 -22.621228 34.80045 -330.42219 0 438 -330.42219 -330.42219 14.956053 32.688939 -22.621228 34.80045 -330.42219 0 Loop time of 0.017179 on 1 procs for 1 steps with 116 atoms 116.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422189307 -330.422189307 -330.422189307 Force two-norm initial, final = 0.0738894 0.0738894 Force max component initial, final = 0.0431556 0.0431556 Final line search alpha, max atom move = 1.76788e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014027 | 0.014027 | 0.014027 | 0.0 | 81.65 Neigh | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 6.55 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001432 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 438 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438 -330.42214 -330.42214 15.388138 32.778979 -22.16446 35.549894 -330.42214 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438 -330.42214 -330.42214 15.388138 32.778979 -22.16446 35.549894 -330.42214 0 439 -330.42214 -330.42214 15.388138 32.778979 -22.16446 35.549894 -330.42214 0 Loop time of 0.044564 on 1 procs for 1 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422140966 -330.422140966 -330.422140966 Force two-norm initial, final = 0.0743121 0.0743121 Force max component initial, final = 0.044085 0.044085 Final line search alpha, max atom move = 1.73061e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041582 | 0.041582 | 0.041582 | 0.0 | 93.31 Neigh | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 2.47 Comm | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.03 Other | | 0.001353 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 439 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439 -330.42216 -330.42216 15.133001 32.671807 -22.581432 35.308628 -330.42216 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439 -330.42216 -330.42216 15.133001 32.671807 -22.581432 35.308628 -330.42216 0 440 -330.42216 -330.42216 15.133001 32.671807 -22.581432 35.308628 -330.42216 0 Loop time of 0.0308142 on 1 procs for 1 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422158742 -330.422158742 -330.422158742 Force two-norm initial, final = 0.0742639 0.0742639 Force max component initial, final = 0.0437858 0.0437858 Final line search alpha, max atom move = 1.74244e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027481 | 0.027481 | 0.027481 | 0.0 | 89.18 Neigh | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 3.59 Comm | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.00164 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440 -330.42214 -330.42214 15.299102 32.723829 -22.345835 35.519311 -330.42214 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440 -330.42214 -330.42214 15.299102 32.723829 -22.345835 35.519311 -330.42214 0 441 -330.42214 -330.42214 15.299102 32.723829 -22.345835 35.519311 -330.42214 0 Loop time of 0.0493469 on 1 procs for 1 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422141579 -330.422141579 -330.422141579 Force two-norm initial, final = 0.0743412 0.0743412 Force max component initial, final = 0.044047 0.044047 Final line search alpha, max atom move = 1.7321e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030575 | 0.030575 | 0.030575 | 0.0 | 61.96 Neigh | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 2.20 Comm | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Other | | 0.01715 | | | 34.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 441 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441 -330.42214 -330.42214 15.388138 32.778979 -22.16446 35.549894 -330.42214 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441 -330.42214 -330.42214 15.388138 32.778979 -22.16446 35.549894 -330.42214 0 442 -330.42214 -330.42214 15.388138 32.778979 -22.16446 35.549894 -330.42214 0 Loop time of 0.0331922 on 1 procs for 1 steps with 116 atoms 36.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422140966 -330.422140966 -330.422140966 Force two-norm initial, final = 0.0743121 0.0743121 Force max component initial, final = 0.044085 0.044085 Final line search alpha, max atom move = 1.73061e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031074 | 0.031074 | 0.031074 | 0.0 | 93.62 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 2.12 Comm | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.04 Other | | 0.0009859 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442 -330.42216 -330.42216 15.195892 32.709788 -22.3861 35.263988 -330.42216 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442 -330.42216 -330.42216 15.195892 32.709788 -22.3861 35.263988 -330.42216 0 443 -330.42216 -330.42216 15.195892 32.709788 -22.3861 35.263988 -330.42216 0 Loop time of 0.0365171 on 1 procs for 1 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422156889 -330.422156889 -330.422156889 Force two-norm initial, final = 0.0741454 0.0741454 Force max component initial, final = 0.0437304 0.0437304 Final line search alpha, max atom move = 1.74464e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033035 | 0.033035 | 0.033035 | 0.0 | 90.46 Neigh | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 2.51 Comm | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.06 Other | | 0.001923 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 443 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443 -330.42215 -330.42215 15.323463 32.763279 -22.241255 35.448364 -330.42215 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443 -330.42215 -330.42215 15.323463 32.763279 -22.241255 35.448364 -330.42215 0 444 -330.42215 -330.42215 15.323463 32.763279 -22.241255 35.448364 -330.42215 0 Loop time of 0.03196 on 1 procs for 1 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422146853 -330.422146853 -330.422146853 Force two-norm initial, final = 0.0742569 0.0742569 Force max component initial, final = 0.043959 0.043959 Final line search alpha, max atom move = 1.73557e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029024 | 0.029024 | 0.029024 | 0.0 | 90.81 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 3.40 Comm | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.05 Other | | 0.001349 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 444 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444 -330.42214 -330.42214 15.388138 32.778979 -22.16446 35.549894 -330.42214 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444 -330.42214 -330.42214 15.388138 32.778979 -22.16446 35.549894 -330.42214 0 445 -330.42214 -330.42214 15.388138 32.778979 -22.16446 35.549894 -330.42214 0 Loop time of 0.021544 on 1 procs for 1 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422140966 -330.422140966 -330.422140966 Force two-norm initial, final = 0.0743121 0.0743121 Force max component initial, final = 0.044085 0.044085 Final line search alpha, max atom move = 1.73061e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018775 | 0.018775 | 0.018775 | 0.0 | 87.15 Neigh | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 3.30 Comm | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 2.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.08 Other | | 0.001537 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 445 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 446 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 Loop time of 0.045532 on 1 procs for 1 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139199 -330.422139199 -330.422139199 Force two-norm initial, final = 0.0743419 0.0743419 Force max component initial, final = 0.044108 0.044108 Final line search alpha, max atom move = 1.72971e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030318 | 0.030318 | 0.030318 | 0.0 | 66.59 Neigh | 0.013193 | 0.013193 | 0.013193 | 0.0 | 28.97 Comm | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.05 Other | | 0.001492 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 446 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446 -330.42214 -330.42214 15.299102 32.723829 -22.345835 35.519311 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446 -330.42214 -330.42214 15.299102 32.723829 -22.345835 35.519311 -330.42214 0 447 -330.42214 -330.42214 15.299102 32.723829 -22.345835 35.519311 -330.42214 0 Loop time of 0.0339191 on 1 procs for 1 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422141579 -330.422141579 -330.422141579 Force two-norm initial, final = 0.0743412 0.0743412 Force max component initial, final = 0.044047 0.044047 Final line search alpha, max atom move = 1.7321e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031118 | 0.031118 | 0.031118 | 0.0 | 91.74 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 2.19 Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001518 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 447 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447 -330.42214 -330.42214 15.342506 32.748411 -22.275587 35.554693 -330.42214 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447 -330.42214 -330.42214 15.342506 32.748411 -22.275587 35.554693 -330.42214 0 448 -330.42214 -330.42214 15.342506 32.748411 -22.275587 35.554693 -330.42214 0 Loop time of 0.0456879 on 1 procs for 1 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139867 -330.422139867 -330.422139867 Force two-norm initial, final = 0.0743507 0.0743507 Force max component initial, final = 0.0440909 0.0440909 Final line search alpha, max atom move = 1.73038e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03035 | 0.03035 | 0.03035 | 0.0 | 66.43 Neigh | 0.013304 | 0.013304 | 0.013304 | 0.0 | 29.12 Comm | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Other | | 0.001484 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 448 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 449 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 Loop time of 0.0349102 on 1 procs for 1 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139199 -330.422139199 -330.422139199 Force two-norm initial, final = 0.0743419 0.0743419 Force max component initial, final = 0.044108 0.044108 Final line search alpha, max atom move = 1.72971e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032138 | 0.032138 | 0.032138 | 0.0 | 92.06 Neigh | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 2.54 Comm | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Other | | 0.001356 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 449 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449 -330.42214 -330.42214 15.390491 32.775015 -22.173498 35.569956 -330.42214 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449 -330.42214 -330.42214 15.390491 32.775015 -22.173498 35.569956 -330.42214 0 450 -330.42214 -330.42214 15.390491 32.775015 -22.173498 35.569956 -330.42214 0 Loop time of 0.030694 on 1 procs for 1 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139567 -330.422139567 -330.422139567 Force two-norm initial, final = 0.0743303 0.0743303 Force max component initial, final = 0.0441098 0.0441098 Final line search alpha, max atom move = 1.72964e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02802 | 0.02802 | 0.02802 | 0.0 | 91.29 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 3.59 Comm | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.03 Other | | 0.001127 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 450 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450 -330.42214 -330.42214 15.382252 32.768469 -22.192457 35.570743 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450 -330.42214 -330.42214 15.382252 32.768469 -22.192457 35.570743 -330.42214 0 451 -330.42214 -330.42214 15.382252 32.768469 -22.192457 35.570743 -330.42214 0 Loop time of 0.0353639 on 1 procs for 1 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139254 -330.422139254 -330.422139254 Force two-norm initial, final = 0.0743359 0.0743359 Force max component initial, final = 0.0441108 0.0441108 Final line search alpha, max atom move = 1.7296e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024579 | 0.024579 | 0.024579 | 0.0 | 69.50 Neigh | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 1.93 Comm | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.05 Other | | 0.009628 | | | 27.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 451 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 452 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 Loop time of 0.038744 on 1 procs for 1 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139199 -330.422139199 -330.422139199 Force two-norm initial, final = 0.0743419 0.0743419 Force max component initial, final = 0.044108 0.044108 Final line search alpha, max atom move = 1.72971e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036329 | 0.036329 | 0.036329 | 0.0 | 93.77 Neigh | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 1.90 Comm | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.001214 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 452 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452 -330.42214 -330.42214 15.357946 32.755447 -22.244708 35.563099 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452 -330.42214 -330.42214 15.357946 32.755447 -22.244708 35.563099 -330.42214 0 453 -330.42214 -330.42214 15.357946 32.755447 -22.244708 35.563099 -330.42214 0 Loop time of 0.0385749 on 1 procs for 1 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139403 -330.422139403 -330.422139403 Force two-norm initial, final = 0.0743468 0.0743468 Force max component initial, final = 0.0441013 0.0441013 Final line search alpha, max atom move = 1.72997e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035084 | 0.035084 | 0.035084 | 0.0 | 90.95 Neigh | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 2.83 Comm | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Other | | 0.001782 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 453 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453 -330.42214 -330.42214 15.364695 32.758636 -22.230529 35.565979 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453 -330.42214 -330.42214 15.364695 32.758636 -22.230529 35.565979 -330.42214 0 454 -330.42214 -330.42214 15.364695 32.758636 -22.230529 35.565979 -330.42214 0 Loop time of 0.0269341 on 1 procs for 1 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139268 -330.422139268 -330.422139268 Force two-norm initial, final = 0.0743443 0.0743443 Force max component initial, final = 0.0441049 0.0441049 Final line search alpha, max atom move = 1.72983e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024638 | 0.024638 | 0.024638 | 0.0 | 91.47 Neigh | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 2.73 Comm | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.001119 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 454 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 455 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 Loop time of 0.0451448 on 1 procs for 1 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139199 -330.422139199 -330.422139199 Force two-norm initial, final = 0.0743419 0.0743419 Force max component initial, final = 0.044108 0.044108 Final line search alpha, max atom move = 1.72971e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041902 | 0.041902 | 0.041902 | 0.0 | 92.82 Neigh | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 2.20 Comm | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Other | | 0.001681 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455 -330.42214 -330.42214 15.376941 32.765098 -22.204116 35.569841 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455 -330.42214 -330.42214 15.376941 32.765098 -22.204116 35.569841 -330.42214 0 456 -330.42214 -330.42214 15.376941 32.765098 -22.204116 35.569841 -330.42214 0 Loop time of 0.0195301 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139194 -330.422139194 -330.422139194 Force two-norm initial, final = 0.0743387 0.0743387 Force max component initial, final = 0.0441097 0.0441097 Final line search alpha, max atom move = 1.72964e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016095 | 0.016095 | 0.016095 | 0.0 | 82.41 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 5.47 Comm | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001764 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 456 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456 -330.42214 -330.42214 15.382252 32.768469 -22.192457 35.570743 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456 -330.42214 -330.42214 15.382252 32.768469 -22.192457 35.570743 -330.42214 0 457 -330.42214 -330.42214 15.382252 32.768469 -22.192457 35.570743 -330.42214 0 Loop time of 0.0201299 on 1 procs for 1 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139254 -330.422139254 -330.422139254 Force two-norm initial, final = 0.0743359 0.0743359 Force max component initial, final = 0.0441108 0.0441108 Final line search alpha, max atom move = 1.7296e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016593 | 0.016593 | 0.016593 | 0.0 | 82.43 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 5.28 Comm | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001832 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457 -330.42214 -330.42214 15.37972 32.766814 -22.198076 35.570421 -330.42214 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457 -330.42214 -330.42214 15.37972 32.766814 -22.198076 35.570421 -330.42214 0 458 -330.42214 -330.42214 15.37972 32.766814 -22.198076 35.570421 -330.42214 0 Loop time of 0.0182278 on 1 procs for 1 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139216 -330.422139216 -330.422139216 Force two-norm initial, final = 0.0743373 0.0743373 Force max component initial, final = 0.0441104 0.0441104 Final line search alpha, max atom move = 1.72961e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015266 | 0.015266 | 0.015266 | 0.0 | 83.75 Neigh | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 4.34 Comm | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001617 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 458 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458 -330.42214 -330.42214 15.376941 32.765098 -22.204116 35.569841 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458 -330.42214 -330.42214 15.376941 32.765098 -22.204116 35.569841 -330.42214 0 459 -330.42214 -330.42214 15.376941 32.765098 -22.204116 35.569841 -330.42214 0 Loop time of 0.017138 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139194 -330.422139194 -330.422139194 Force two-norm initial, final = 0.0743387 0.0743387 Force max component initial, final = 0.0441097 0.0441097 Final line search alpha, max atom move = 1.72964e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014084 | 0.014084 | 0.014084 | 0.0 | 82.18 Neigh | 0.001065 | 0.001065 | 0.001065 | 0.0 | 6.21 Comm | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.13 Other | | 0.001466 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 459 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459 -330.42214 -330.42214 15.374012 32.763465 -22.210577 35.569148 -330.42214 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459 -330.42214 -330.42214 15.374012 32.763465 -22.210577 35.569148 -330.42214 0 460 -330.42214 -330.42214 15.374012 32.763465 -22.210577 35.569148 -330.42214 0 Loop time of 0.0140581 on 1 procs for 1 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139188 -330.422139188 -330.422139188 Force two-norm initial, final = 0.0743402 0.0743402 Force max component initial, final = 0.0441088 0.0441088 Final line search alpha, max atom move = 1.72968e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01187 | 0.01187 | 0.01187 | 0.0 | 84.44 Neigh | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 5.21 Comm | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.09 Other | | 0.001016 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 461 -330.42214 -330.42214 15.371092 32.762025 -22.217192 35.568443 -330.42214 0 Loop time of 0.014122 on 1 procs for 1 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139199 -330.422139199 -330.422139199 Force two-norm initial, final = 0.0743419 0.0743419 Force max component initial, final = 0.044108 0.044108 Final line search alpha, max atom move = 1.72971e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011945 | 0.011945 | 0.011945 | 0.0 | 84.59 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 5.13 Comm | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.07 Other | | 0.001029 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 461 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461 -330.42214 -330.42214 15.372559 32.762785 -22.213967 35.568858 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461 -330.42214 -330.42214 15.372559 32.762785 -22.213967 35.568858 -330.42214 0 462 -330.42214 -330.42214 15.372559 32.762785 -22.213967 35.568858 -330.42214 0 Loop time of 0.020015 on 1 procs for 1 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 = -330.422139192 -330.422139192 -330.422139192 Force two-norm initial, final = 0.0743412 0.0743412 Force max component initial, final = 0.0441085 0.0441085 Final line search alpha, max atom move = 1.72969e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016498 | 0.016498 | 0.016498 | 0.0 | 82.43 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 5.33 Comm | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001816 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 462 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462 -330.42214 -330.42214 15.374012 32.763465 -22.210577 35.569148 -330.42214 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462 -330.42214 -330.42214 15.374012 32.763465 -22.210577 35.569148 -330.42214 0 463 -330.42214 -330.42214 15.374012 32.763465 -22.210577 35.569148 -330.42214 0 Loop time of 0.013752 on 1 procs for 1 steps with 116 atoms 116.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139188 -330.422139188 -330.422139188 Force two-norm initial, final = 0.0743402 0.0743402 Force max component initial, final = 0.0441088 0.0441088 Final line search alpha, max atom move = 1.72968e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01162 | 0.01162 | 0.01162 | 0.0 | 84.50 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 5.10 Comm | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.13 Other | | 0.001018 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 463 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463 -330.42214 -330.42214 15.375458 32.764215 -22.207294 35.569454 -330.42214 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463 -330.42214 -330.42214 15.375458 32.764215 -22.207294 35.569454 -330.42214 0 464 -330.42214 -330.42214 15.375458 32.764215 -22.207294 35.569454 -330.42214 0 Loop time of 0.0135341 on 1 procs for 1 steps with 116 atoms 118.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.422139189 -330.422139189 -330.422139189 Force two-norm initial, final = 0.0743393 0.0743393 Force max component initial, final = 0.0441092 0.0441092 Final line search alpha, max atom move = 1.72966e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01143 | 0.01143 | 0.01143 | 0.0 | 84.45 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 5.29 Comm | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.08 Other | | 0.0009911 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 2 Dangerous builds = 2 Total wall time: 0:00:02 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 ***********************************************************